Showing entry for Cyclopamine


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0037795
Compound NameCyclopamine
Structure
FormulaC27H41NO2
InchiKeyQASFUMOKHFSJGL-LAFRSMQTSA-N
SMILESO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)NC[C@H](C2)C)C1)C
InchiInChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
IUPAC(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
Molecular Weight411.31
Pubchem Id442972
Chembl IdCHEMBL254129
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 CY8
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
Q98SW5 BXGT019902 Smoothened unreviewed smo.S - - - - -
Binding DB 50232973
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 BXGT016026 Sonic hedgehog protein reviewed Shh - 1312 - -
reviewed BXGT016026 Sonic hedgehog protein reviewed Shh - 300 - -
reviewed BXGT016026 Sonic hedgehog protein reviewed Shh - 600 - -
reviewed BXGT011195 Smoothened homolog reviewed Smo - 1200 - -
reviewed BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO - 280 - -
reviewed BXGT016026 Sonic hedgehog protein reviewed Shh - - - 500
reviewed BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO - 300 - -
reviewed BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO - 64 - -
reviewed BXGT011195 Smoothened homolog reviewed Smo - 1500 - -
reviewed BXGT011195 Smoothened homolog reviewed Smo - 1900 - -
reviewed BXGT013573 Sonic hedgehog protein reviewed SHH - 600 - -
reviewed BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO - - 12.4 -
reviewed BXGT011195 Smoothened homolog reviewed Smo - 484 - -
reviewed BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO 12.7 - - -
CHEMBL CHEMBL254129
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
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR FC '=' 0 -
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO IC50 '=' 64 nM
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO Inhibition - - -
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO Kd '=' 116 nM
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh Ratio IC50 '=' 11 -
Q13951 BXGT013407 Core-binding factor subunit beta reviewed - CBFB Potency - 6309 nM
Q01196 BXGT012575 Runt-related transcription factor 1 reviewed Transcription factor RUNX1 Potency - 6309 nM
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh Inhibition - - -
P48281 BXGT010625 Vitamin D3 receptor reviewed - Vdr FC '=' 0 -
P08151 BXGT006731 Zinc finger protein GLI1 reviewed - GLI1 Inhibition - - -
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh Inhibition '=' 96 %
P56726 BXGT011195 Smoothened homolog reviewed - Smo Inhibition - - -
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh Inhibition '=' 58 %
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh IC50 '=' 1312 nM
P48281 BXGT010625 Vitamin D3 receptor reviewed - Vdr FC '=' 0 -
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh Inhibition '=' 105 %
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO Ki '=' 232 nM
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh IC50 '=' 300 nM
Q15465 BXGT013573 Sonic hedgehog protein reviewed - SHH IC50 '=' 600 nM
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO IC50 '=' 280 nM
P56726 BXGT011195 Smoothened homolog reviewed - Smo IC50 '=' 1200 nM
P48281 BXGT010625 Vitamin D3 receptor reviewed - Vdr FC '=' 1 -
P56726 BXGT011195 Smoothened homolog reviewed - Smo IC50 '=' 1500 nM
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR FC '=' 1 -
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR FC '=' 1 -
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh EC50 '=' 500 nM
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh Activity - - -
P56726 BXGT011195 Smoothened homolog reviewed - Smo IC50 '=' 484 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 12589 nM
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO IC50 '=' 300 nM
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh IC50 '=' 600 nM
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh Inhibition '=' 71 %
P81908 BXGT011959 Cholinesterase reviewed - BCHE Inhibition '=' 5 %
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO Kd '=' 12 nM
Q62226 BXGT016026 Sonic hedgehog protein reviewed - Shh Inhibition '=' 98 %
O42275 BXGT004559 Acetylcholinesterase reviewed - ache Inhibition '=' -3 %
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO Ki - - -
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO Ki '=' 12 nM
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO Inhibition '=' 57 %
P30518 BXGT009428 Vasopressin V2 receptor reviewed G-protein coupled receptor AVPR2 Inhibition - - -
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO FC '=' 19 -
P56726 BXGT011195 Smoothened homolog reviewed - Smo IC50 '=' 1900 nM
Q99835 BXGT019969 Smoothened homolog reviewed G-protein coupled receptor SMO Inhibition '=' 92 %
P08151 BXGT006731 Zinc finger protein GLI1 reviewed - GLI1 IC50 '=' 5000 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01324 Albizia julibrissin Albizia julibrissin Medicinal Plant
BXGF04800 Leptactina senegambica Leptactina senegambica Others
BXGF05362 Veratrum grandiflorum Veratrum grandiflorum Medicinal Plant
BXGF06328 Garcinia quaesita Garcinia quaesita Human Edible 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