Showing entry for Nigrin B


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0003852
Compound NameNigrin B
Structure
FormulaC25H22N4O8
InchiKeyPVYJZLYGTZKPJE-UHFFFAOYSA-N
SMILESCOC1=CC=C(C(O)=C1OC)C1=C(N)C(=NC(C(O)=O)=C1C)C1=CC=C2C(=O)C(OC)=C(N)C(=O)C2=N1
InchiInChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)
IUPAC5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid
Molecular Weight506.47
Pubchem Id5298
Chembl IdCHEMBL11417
Targets of Information Source
DrugBank n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
PDB n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Binding DB 34650
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
reviewed BXGT009775 Mannose-6-phosphate isomerase reviewed Enzyme MPI - >50000 - -
reviewed BXGT021771 Protein-arginine deiminase type-4 reviewed PADI4 - 2500 - -
reviewed BXGT019362 DNA repair and recombination protein RAD54-like reviewed RAD54L - - - 16500
reviewed BXGT021771 Protein-arginine deiminase type-4 reviewed PADI4 - 2500 - -
reviewed BXGT021768 Protein-arginine deiminase type-3 reviewed PADI3 - 430 - -
reviewed BXGT022237 Protein-arginine deiminase type-2 reviewed PADI2 - 26100 - -
reviewed BXGT021759 Protein-arginine deiminase type-1 reviewed PADI1 - 48300 - -
CHEMBL CHEMBL11417
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
Q9UM07 BXGT021771 Protein-arginine deiminase type-4 reviewed - PADI4 IC50 '=' 2500 nM
O42275 BXGT004559 Acetylcholinesterase reviewed - ache Inhibition '=' -2 %
P34949 BXGT009775 Mannose-6-phosphate isomerase reviewed Enzyme MPI IC50 '>' 50000 nM
P04608 BXGT006236 Protein Tat reviewed - tat IC50 - 42129 nM
P54132 BXGT011032 Bloom syndrome protein reviewed - BLM Potency '=' 3548 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 14125 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 39 nM
O75874 BXGT005157 Isocitrate dehydrogenase [NADP] cytoplasmic reviewed - IDH1 Potency - 9 nM
Q13148 BXGT013318 TAR DNA-binding protein 43 reviewed - TARDBP Potency - 7079 nM
O00519 BXGT003934 Fatty-acid amide hydrolase 1 reviewed - FAAH Inhibition '=' 16 %
B2RXH2 BXGT002006 Lysine-specific demethylase 4E reviewed - KDM4E Potency '=' 14125 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 12589 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 12589 nM
P51151 BXGT010837 Ras-related protein Rab-9A reviewed - RAB9A Potency '=' 446 nM
Q99700 BXGT019949 Ataxin-2 reviewed Nucleic acid binding ATXN2 Potency - 2238 nM
P07378 BXGT006616 Phosphoglycerate kinase, glycosomal reviewed - Potency - 25118 nM
Q13315 BXGT013339 Serine-protein kinase ATM reviewed Kinase ATM Potency - 822 nM
Q9Y253 BXGT022216 DNA polymerase eta reviewed - POLH Potency - 3548 nM
Q9F4F7 BXGT020344 4'-phosphopantetheinyl transferase ffp reviewed - ffp Potency '=' 3548 nM
Q13315 BXGT013339 Serine-protein kinase ATM reviewed Kinase ATM Potency - 16416 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 819 nM
O97447 BXGT005436 Putative fructose-1,6-bisphosphate aldolase unreviewed - ald Potency '=' 315 nM
Q92830 BXGT019379 Histone acetyltransferase KAT2A reviewed - KAT2A Potency - 5011 nM
Q13526 BXGT013369 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 reviewed - PIN1 Potency - 2818 nM
O15118 BXGT004127 NPC intracellular cholesterol transporter 1 reviewed Transporter NPC1 Potency '=' 562 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 3548 nM
P29597 BXGT009367 Non-receptor tyrosine-protein kinase TYK2 reviewed Kinase TYK2 Inhibition '>' 65 %
O60674 BXGT004892 Tyrosine-protein kinase JAK2 reviewed Kinase JAK2 Inhibition '>' 65 %
P23458 BXGT008868 Tyrosine-protein kinase JAK1 reviewed Kinase JAK1 Inhibition '>' 65 %
P52333 BXGT010928 Tyrosine-protein kinase JAK3 reviewed Kinase JAK3 Inhibition '>' 65 %
Q9NR56 BXGT021179 Muscleblind-like protein 1 reviewed Nucleic acid binding MBNL1 Potency - 17782 nM
P63092 BXGT011495 Guanine nucleotide-binding protein G(s) subunit alpha isoforms short reviewed - GNAS Potency - 28183 nM
O75164 BXGT005104 Lysine-specific demethylase 4A reviewed - KDM4A Potency - 89125 nM
P84022 BXGT012027 Mothers against decapentaplegic homolog 3 reviewed Transcription factor SMAD3 Potency - 281 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 4466 nM
Q9UBT6 BXGT021664 DNA polymerase kappa reviewed - POLK Potency - 50118 nM
P06746 BXGT006496 DNA polymerase beta reviewed Enzyme POLB Potency '=' 10000 nM
P39748 BXGT010134 Flap endonuclease 1 reviewed Enzyme FEN1 Potency - 3981 nM
Q16637 BXGT013646 Survival motor neuron protein reviewed Epigenetic regulator SMN1 Potency '=' 316 nM
Q9UNA4 BXGT021785 DNA polymerase iota reviewed - POLI Potency - 891 nM
P29597 BXGT009367 Non-receptor tyrosine-protein kinase TYK2 reviewed Kinase TYK2 Inhibition '=' 25 %
O60674 BXGT004892 Tyrosine-protein kinase JAK2 reviewed Kinase JAK2 Inhibition '=' 25 %
P23458 BXGT008868 Tyrosine-protein kinase JAK1 reviewed Kinase JAK1 Inhibition '=' 25 %
P52333 BXGT010928 Tyrosine-protein kinase JAK3 reviewed Kinase JAK3 Inhibition '=' 25 %
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 14125 nM
P21398 BXGT008645 Amine oxidase [flavin-containing] A reviewed - MAOA Activity - - -
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 2504 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 1118 nM
P53778 BXGT011013 Mitogen-activated protein kinase 12 reviewed Kinase MAPK12 Inhibition '=' 25 %
Q16539 BXGT013634 Mitogen-activated protein kinase 14 reviewed Kinase MAPK14 Inhibition '=' 25 %
Q15759 BXGT013595 Mitogen-activated protein kinase 11 reviewed Kinase MAPK11 Inhibition '=' 25 %
O15264 BXGT004144 Mitogen-activated protein kinase 13 reviewed Kinase MAPK13 Inhibition '=' 25 %
Q9UM07 BXGT021771 Protein-arginine deiminase type-4 reviewed - PADI4 Activity - - -
Q194T2 BXGT013743 Non-structural protein 1 unreviewed - NS1 Potency '=' 1000 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 12589 nM
P02545 BXGT005889 Prelamin-A/C reviewed - LMNA Potency '=' 125 nM
O15648 BXGT004185 ATP-dependent 6-phosphofructokinase reviewed - pfk Potency - 19011 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 41 nM
Q13315 BXGT013339 Serine-protein kinase ATM reviewed Kinase ATM Potency '=' 707 nM
P28482 BXGT009263 Mitogen-activated protein kinase 1 reviewed Kinase MAPK1 Potency '=' 1000 nM
Q92698 BXGT019362 DNA repair and recombination protein RAD54-like reviewed - RAD54L EC50 '=' 16500 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 103 nM
Q14191 BXGT013452 Werner syndrome ATP-dependent helicase reviewed Enzyme WRN Potency - 22387 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 2232 nM
Q9Y468 BXGT022270 Lethal(3)malignant brain tumor-like protein 1 reviewed Epigenetic regulator L3MBTL1 Potency '=' 19952 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 5 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 15848 nM
O95149 BXGT005350 Snurportin-1 reviewed - SNUPN Potency - 35481 nM
Q14974 BXGT013516 Importin subunit beta-1 reviewed Transporter KPNB1 Potency - 35481 nM
P51570 BXGT010858 Galactokinase reviewed Kinase GALK1 Potency '=' 1332 nM
P81908 BXGT011959 Cholinesterase reviewed - BCHE Inhibition '=' -5 %
Q9Y2J8 BXGT022237 Protein-arginine deiminase type-2 reviewed - PADI2 Activity - - -
P97697 BXGT012214 Inositol monophosphatase 1 reviewed - Impa1 Potency '=' 14125 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 56 nM
Q9UM07 BXGT021771 Protein-arginine deiminase type-4 reviewed - PADI4 Inhibition - - -
Q9ULC6 BXGT021759 Protein-arginine deiminase type-1 reviewed - PADI1 IC50 '=' 48300 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 22387 nM
Q96KQ7 BXGT019687 Histone-lysine N-methyltransferase EHMT2 reviewed Epigenetic regulator EHMT2 Potency - 1258 nM
Q03431 BXGT012714 Parathyroid hormone/parathyroid hormone-related peptide receptor reviewed G-protein coupled receptor PTH1R Potency - 766 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 73 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 1122 nM
Q9Y2J8 BXGT022237 Protein-arginine deiminase type-2 reviewed - PADI2 IC50 '=' 26100 nM
O94782 BXGT005332 Ubiquitin carboxyl-terminal hydrolase 1 reviewed Enzyme USP1 Potency - 11220 nM
Q9Y2J8 BXGT022237 Protein-arginine deiminase type-2 reviewed - PADI2 Inhibition - - -
Q9ULW8 BXGT021768 Protein-arginine deiminase type-3 reviewed - PADI3 IC50 '=' 430 nM
P14902 BXGT008065 Indoleamine 2,3-dioxygenase 1 reviewed - IDO1 Inhibition '=' 92 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00166 Black elderberry Sambucus nigra Fruits
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease