Covpdb









Ligand
Ligand Name:   PBRM
Ligand Type:   non-polymer
Ligand ID:   COVPDB775 PubChem:   53494954
Synonym(s):  
  •   chembl2203397
  • 1318265-18-7 (free base)
  • 3-{[(16beta,17beta)-3-(2-bromoethyl)-17-hydroxyestra-1,3,5(10)-trien-16-yl]methyl} benzamide
  • schembl12966889
  • bdbm50400509
  • 16beta-[3-(aminocarbonyl)benzyl]-3-(2-bromoethyl)estrane-1(10),2,4-triene-17beta-ol
  • 3-[[(8r,9s,13s,14s,16r,17s)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
  • 3-{[(16beta,17beta)-3-(2-bromoethyl)-17-hydroxyestra-1(10),2,4-trien-16-yl]methyl}benzamide
show 7 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL2203397
Canonical SMILES:   BrCCc(cc1)cc(CC2)c1[C@@H](CC3)[C@@H]2[C@@H]([C@]34C)C[C@@H]([C@@H]4O)Cc5cccc(c5)C(=O)N
Standard InChI:   InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1
Molecular Formula:   C28H34BrNO2 Mol. Weight:   495.17728 logP:   5.4087
HBD:   2 HBA:   2
#Rotatable Bonds:   5 TPSA:   63.32

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
17-beta-hydroxysteroid dehydrogenase type 1 P14061 (DHB1_HUMAN) Homo sapiens (Human) 6CGE F0D
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