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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Steroid 17-alpha-hydroxylase/17,20 lyase' and Ligand = 'BDBM50063477'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM50063477
PNG
((3S,10R,13S)-17-Imidazol-1-yl-10,13-dimethyl-2,3,4...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1ccnc1 |c:21,t:7|
Show InChI InChI=1S/C22H30N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t16-,17?,18?,19?,21-,22-/m0/s1
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Article
PubMed
1.20n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)


J Med Chem 41: 902-12 (1998)


Article DOI: 10.1021/jm970568r
BindingDB Entry DOI: 10.7270/Q2GH9H2N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM50063477
PNG
((3S,10R,13S)-17-Imidazol-1-yl-10,13-dimethyl-2,3,4...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1ccnc1 |c:21,t:7|
Show InChI InChI=1S/C22H30N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t16-,17?,18?,19?,21-,22-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of human testicular microsomal Cytochrome P450 17A1


J Med Chem 41: 902-12 (1998)


Article DOI: 10.1021/jm970568r
BindingDB Entry DOI: 10.7270/Q2GH9H2N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Rattus norvegicus (Rat))
BDBM50063477
PNG
((3S,10R,13S)-17-Imidazol-1-yl-10,13-dimethyl-2,3,4...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1ccnc1 |c:21,t:7|
Show InChI InChI=1S/C22H30N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t16-,17?,18?,19?,21-,22-/m0/s1
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Article
PubMed
n/an/a 9n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of rat Cytochrome P450 17A1


J Med Chem 41: 902-12 (1998)


Article DOI: 10.1021/jm970568r
BindingDB Entry DOI: 10.7270/Q2GH9H2N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM50063477
PNG
((3S,10R,13S)-17-Imidazol-1-yl-10,13-dimethyl-2,3,4...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1ccnc1 |c:21,t:7|
Show InChI InChI=1S/C22H30N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t16-,17?,18?,19?,21-,22-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Cytochrome P450 17 expressed in Escherichia coli


J Med Chem 48: 2972-84 (2005)


Article DOI: 10.1021/jm040202w
BindingDB Entry DOI: 10.7270/Q2TH8NHV
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM50063477
PNG
((3S,10R,13S)-17-Imidazol-1-yl-10,13-dimethyl-2,3,4...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1ccnc1 |c:21,t:7|
Show InChI InChI=1S/C22H30N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,6,11-12,14,16-19,25H,4-5,7-10,13H2,1-2H3/t16-,17?,18?,19?,21-,22-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Accelrys

Curated by ChEMBL


Assay Description
In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escheric...


J Med Chem 46: 2345-51 (2003)


Article DOI: 10.1021/jm020576u
BindingDB Entry DOI: 10.7270/Q2WD41B7
More data for this
Ligand-Target Pair