Showing entry for N-(3-(Aminomethyl)benzyl)acetamidine


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0044637
Compound NameN-(3-(Aminomethyl)benzyl)acetamidine
Structure
FormulaC10H15N3
InchiKeyRODUKNYOEVZQPR-UHFFFAOYSA-N
SMILESNCc1cccc(c1)CNC(=N)C
InchiInChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
IUPACN'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide
Molecular Weight177.13
Pubchem Id1433
Chembl IdCHEMBL107251
Targets of Information Source
DrugBank DB02044
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
P29474 BXGT009352 Nitric oxide synthase, endothelial reviewed - NOS3 experimental -
P35228 BXGT009800 Nitric oxide synthase, inducible reviewed - NOS2 experimental -
P29475 BXGT009353 Nitric oxide synthase, brain reviewed - NOS1 experimental -
PDB 14W
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
P29473 BXGT009351 Nitric oxide synthase, endothelial reviewed NOS3 - - - - -
P29477 BXGT009355 Nitric oxide synthase, inducible reviewed Nos2 - - - - -
P29476 BXGT009354 Nitric oxide synthase, brain reviewed Nos1 - - - - -
Binding DB 50226527
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 BXGT009355 Nitric oxide synthase, inducible reviewed Nos2 - 100 - -
reviewed BXGT009351 Nitric oxide synthase, endothelial reviewed NOS3 - 350000 - -
reviewed BXGT009353 Nitric oxide synthase, brain reviewed NOS1 7300 - - -
reviewed BXGT009800 Nitric oxide synthase, inducible reviewed NOS2 - 330 - -
reviewed BXGT009352 Nitric oxide synthase, endothelial reviewed NOS3 - 1100000 - -
reviewed BXGT009351 Nitric oxide synthase, endothelial reviewed NOS3 - 1100000 - -
reviewed BXGT009354 Nitric oxide synthase, brain reviewed Nos1 - 7300 - -
reviewed BXGT009355 Nitric oxide synthase, inducible reviewed Nos2 - 330 - -
reviewed BXGT009353 Nitric oxide synthase, brain reviewed NOS1 2000 - - -
reviewed BXGT009352 Nitric oxide synthase, endothelial reviewed NOS3 75000 - - -
reviewed BXGT009800 Nitric oxide synthase, inducible reviewed NOS2 140 - - -
CHEMBL CHEMBL107251
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
P29474 BXGT009352 Nitric oxide synthase, endothelial reviewed - NOS3 Activity '=' 105 %
P29473 BXGT009351 Nitric oxide synthase, endothelial reviewed - NOS3 Activity '=' 107 %
P29474 BXGT009352 Nitric oxide synthase, endothelial reviewed - NOS3 IC50 '=' 1100000 nM
P29477 BXGT009355 Nitric oxide synthase, inducible reviewed - Nos2 Activity '=' 3 %
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 '=' 10000 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 - - -
P29476 BXGT009354 Nitric oxide synthase, brain reviewed - Nos1 Activity '=' 43 %
P19838 BXGT008526 Nuclear factor NF-kappa-B p105 subunit reviewed Transcription factor NFKB1 Potency '=' 316 nM
P29475 BXGT009353 Nitric oxide synthase, brain reviewed - NOS1 Ki '=' 7300 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 10000 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 AC50 - - -
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 - - -
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 AC50 - - -
P29476 BXGT009354 Nitric oxide synthase, brain reviewed - Nos1 IC50 '=' 7300 nM
P29477 BXGT009355 Nitric oxide synthase, inducible reviewed - Nos2 Inhibition '>' 70 %
P29477 BXGT009355 Nitric oxide synthase, inducible reviewed - Nos2 IC50 '=' 330 nM
P08482 BXGT006775 Muscarinic acetylcholine receptor M1 reviewed - Chrm1 Potency '=' 2511 nM
Q9UBT6 BXGT021664 DNA polymerase kappa reviewed - POLK Potency - 29934 nM
P29475 BXGT009353 Nitric oxide synthase, brain reviewed - NOS1 Activity '=' 73 %
P15917 BXGT008169 Lethal factor reviewed - lef Potency '=' 31622 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 AC50 - - -
P29473 BXGT009351 Nitric oxide synthase, endothelial reviewed - NOS3 IC50 '=' 1100000 nM
P29477 BXGT009355 Nitric oxide synthase, inducible reviewed - Nos2 IC50 '=' 101 nM
P35228 BXGT009800 Nitric oxide synthase, inducible reviewed - NOS2 Activity '=' 5 %
P35228 BXGT009800 Nitric oxide synthase, inducible reviewed - NOS2 IC50 '=' 330 nM
P29477 BXGT009355 Nitric oxide synthase, inducible reviewed - Nos2 IC50 '=' 100 nM
P29473 BXGT009351 Nitric oxide synthase, endothelial reviewed - NOS3 IC50 '=' 350000 nM
P29473 BXGT009351 Nitric oxide synthase, endothelial reviewed - NOS3 IC50 '=' 384000 nM
P29476 BXGT009354 Nitric oxide synthase, brain reviewed - Nos1 IC50 '=' 7800 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF06266 Crotalaria pallida Crotalaria pallida Medicinal Plant
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