Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50018571 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Androgen receptor
(Homo sapiens (Human)) | BDBM50529647
(CHEMBL4584527 | US10806720, Compound 17 | US112305...)Show SMILES CN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)c1ccc(C#N)c(c1)-c1ccccc1 |r| Show InChI InChI=1S/C26H21F3N4O2/c1-25(35,24(34)32-20-10-8-19(15-31)23(12-20)26(27,28)29)16-33(2)21-11-9-18(14-30)22(13-21)17-6-4-3-5-7-17/h3-13,35H,16H2,1-2H3,(H,32,34)/t25-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| | 78 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50529667
(CHEMBL4444904 | US10806720, Compound 11 | US112305...)Show SMILES C[C@](O)(Cn1ccc2cc(F)ccc12)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H15F4N3O2/c1-19(29,11-27-7-6-12-8-14(21)3-5-17(12)27)18(28)26-15-4-2-13(10-25)16(9-15)20(22,23)24/h2-9,29H,11H2,1H3,(H,26,28)/t19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| | 267 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Steroid 17-alpha-hydroxylase/17,20 lyase
(Homo sapiens (Human)) | BDBM50435990
(GALETERONE | TOK-001 | US9611270, galaterone | VN/...)Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12 |r,c:21,t:7| Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50609682
(CHEMBL5184863)Show SMILES CC1(C)N(CCCC(=O)NCCOCCOC(=O)CC23CC4CC(CC(C4)C2)C3)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F |TLB:18:19:22.21.26:24,THB:27:19:22:26.25.24,27:25:22:19.28.20,20:19:22.21.26:24,20:21:19.28.27:24| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 156 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50609683
(CHEMBL5279873)Show SMILES CC1(C)N(CCCC(=O)NCCOCCOCCOCCOC23CC4CC(CC(C4)C2)C3)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F |TLB:25:26:23.24.29:30,THB:27:26:23:29.28.30,27:28:23:31.25.26,25:24:30:31.26.27| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 293 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Steroid 17-alpha-hydroxylase/17,20 lyase
(Homo sapiens (Human)) | BDBM50435990
(GALETERONE | TOK-001 | US9611270, galaterone | VN/...)Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12 |r,c:21,t:7| Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
| n/a | n/a | 3.55E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50609684
(CHEMBL1390665) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 4.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50435990
(GALETERONE | TOK-001 | US9611270, galaterone | VN/...)Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12 |r,c:21,t:7| Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Similars
| | n/a | n/a | n/a | n/a | 1.04E+4 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50609682
(CHEMBL5184863)Show SMILES CC1(C)N(CCCC(=O)NCCOCCOC(=O)CC23CC4CC(CC(C4)C2)C3)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F |TLB:18:19:22.21.26:24,THB:27:19:22:26.25.24,27:25:22:19.28.20,20:19:22.21.26:24,20:21:19.28.27:24| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50609683
(CHEMBL5279873)Show SMILES CC1(C)N(CCCC(=O)NCCOCCOCCOCCOC23CC4CC(CC(C4)C2)C3)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F |TLB:25:26:23.24.29:30,THB:27:26:23:29.28.30,27:28:23:31.25.26,25:24:30:31.26.27| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
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