Reaction Details Report a problem with these data
Target
3-oxo-5-alpha-steroid 4-dehydrogenase 1
Ligand
BDBM50039286
Substrate
n/a
Meas. Tech.
ChEMBL_205220 (CHEMBL816494)
Ki
6.9±n/a nM
Citation
 Frye, SV; Haffner, CD; Maloney, PR; Mook, RA; Dorsey, GF; Hiner, RN; Cribbs, CM; Wheeler, TN; Ray, JA; Andrews, RC 6-Azasteroids: structure-activity relationships for inhibition of type 1 and 2 human 5 alpha-reductase and human adrenal 3 beta-hydroxy-delta 5-steroid dehydrogenase/3-keto-delta 5-steroid isomerase. J Med Chem 37:2352-60 (1994) [PubMed]  Article 
Target
Name:
3-oxo-5-alpha-steroid 4-dehydrogenase 1
Synonyms:
3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 5α-Reductase 1 (5α-R1) | S5A1_HUMAN | S5AR | SR type 1 | SRD5A1 | Steroid 5-alpha-reductase | Steroid 5-alpha-reductase 1
Type:
Enzyme
Mol. Mass.:
29472.80
Organism:
Homo sapiens (Human)
Description:
P18405
Residue:
259
Sequence:
MATATGVAEERLLAALAYLQCAVGCAVFARNRQTNSVYGRHALPSHRLRVPARAAWVVQELPSLALPLYQYASESAPRLRSAPNCILLAMFLVHYGHRCLIYPFLMRGGKPMPLLACTMAIMFCTCNGYLQSRYLSHCAVYADDWVTDPRFLIGFGLWLTGMLINIHSDHILRNLRKPGDTGYKIPRGGLFEYVTAANYFGEIMEWCGYALASWSVQGAAFAFFTFCFLSGRAKEHHEWYLRKFEEYPKFRKIIIPFLF
  
Inhibitor
Name:
BDBM50039286
Synonyms:
(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 adamantan-2-yl ester | CHEMBL3085538
Type:
Small organic molecule
Emp. Form.:
C29H41NO3
Mol. Mass.:
451.6407
SMILES:
[H][C@@]12CC[C@H](C(=O)OC3[C@@]4([H])C[C@]5([H])C[C@@]([H])(C[C@@]3([H])C5)C4)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CNC2=CC(=O)CC[C@]12C |wU:4.4,22.26,38.45,9.9,12.12,28.33,wD:18.19,15.15,1.0,26.30,t:37,TLB:21:9:20:15.17.14,21:15:20:8.9.11,THB:7:8:20:15.17.14,14:15:8:12.20.11,14:12:8:15.21.17,(6.48,-14.35,;6.48,-12.81,;7.93,-13.3,;8.85,-12.07,;7.96,-10.81,;8.36,-9.31,;7.26,-8.21,;9.84,-8.89,;10.94,-9.98,;12.28,-9.5,;12.32,-7.96,;11.25,-10.74,;11.25,-12.33,;11.18,-13.87,;12.66,-12.89,;13.69,-11.62,;15.14,-12.14,;12.28,-11.96,;10.95,-11.46,;9.52,-10.9,;9.75,-12.75,;13.69,-10.09,;6.5,-11.27,;6.48,-9.73,;5.18,-10.48,;3.82,-11.23,;3.81,-12.77,;3.81,-14.31,;5.13,-13.57,;5.13,-12.03,;5.14,-15.1,;3.8,-15.86,;2.46,-15.09,;1.15,-15.86,;-.18,-15.09,;-1.52,-15.86,;-.18,-13.55,;1.15,-12.77,;2.48,-13.55,;2.46,-12,)|
Structure:
Search PDB for entries with ligand similarity: