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BDBM50031877 (1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxylic acid (2-tert-butyl-5-trifluoromethyl-phenyl)-amide::CHEMBL277224

SMILES: CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)C(F)(F)F

InChI Key: InChIKey=YLEYNYVSMAYSRV-WBDNBOLYSA-N

Data: 5 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50031877   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50031877
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)C(F)(F)F
Show InChI InChI=1S/C30H39F3N2O2/c1-27(2,3)22-7-6-17(30(31,32)33)14-24(22)35-26(37)23-9-8-20-19-16-34-25-15-18(36)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14,19-21,23H,8-13,15-16H2,1-5H3,(H,35,37)/t19?,20?,21?,23-,28+,29-/m1/s1
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Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as binding affinity of the compound


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50031877
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)C(F)(F)F
Show InChI InChI=1S/C30H39F3N2O2/c1-27(2,3)22-7-6-17(30(31,32)33)14-24(22)35-26(37)23-9-8-20-19-16-34-25-15-18(36)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14,19-21,23H,8-13,15-16H2,1-5H3,(H,35,37)/t19?,20?,21?,23-,28+,29-/m1/s1
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Article
PubMed
0.170n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured on rat Steroid 5-alpha-reductase type 2


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031877
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)C(F)(F)F
Show InChI InChI=1S/C30H39F3N2O2/c1-27(2,3)22-7-6-17(30(31,32)33)14-24(22)35-26(37)23-9-8-20-19-16-34-25-15-18(36)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14,19-21,23H,8-13,15-16H2,1-5H3,(H,35,37)/t19?,20?,21?,23-,28+,29-/m1/s1
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UniChem

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Article
PubMed
8.80n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031877
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)C(F)(F)F
Show InChI InChI=1S/C30H39F3N2O2/c1-27(2,3)22-7-6-17(30(31,32)33)14-24(22)35-26(37)23-9-8-20-19-16-34-25-15-18(36)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14,19-21,23H,8-13,15-16H2,1-5H3,(H,35,37)/t19?,20?,21?,23-,28+,29-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


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Article
PubMed
8.80n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens (Human))
BDBM50031877
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)C(F)(F)F
Show InChI InChI=1S/C30H39F3N2O2/c1-27(2,3)22-7-6-17(30(31,32)33)14-24(22)35-26(37)23-9-8-20-19-16-34-25-15-18(36)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14,19-21,23H,8-13,15-16H2,1-5H3,(H,35,37)/t19?,20?,21?,23-,28+,29-/m1/s1
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Article
PubMed
1.60E+3n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair