Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 523.8 BDBM50108811

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this display   

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
17-beta-hydroxysteroid dehydrogenase type 3 (Homo sapiens (Human))	BDBM50108811 (3-[(Adamantan-2-ylmethyl-butyl-amino)-methyl]-3-hy...) Show SMILES CCCCN(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1 |wU:17.19,21.24,32.36,wD:17.20,TLB:15:14:12:9.8.10,5:6:9.8.15:11.12.13,THB:15:9:12:14.6.13,5:6:12:9.8.10,10:9:6:11.12.13,10:11:6:9.8.15,(7.13,-12.46,;7.9,-11.14,;7.15,-9.8,;7.92,-8.47,;9.46,-8.48,;10.25,-7.15,;9.48,-5.82,;7.99,-5.4,;8,-3.8,;6.94,-2.58,;5.56,-3.15,;5.56,-4.68,;6.58,-5.97,;6.96,-5.04,;8.29,-4.53,;8.29,-3.06,;10.21,-9.83,;11.75,-9.83,;11.75,-11.37,;11.75,-8.29,;13.09,-7.52,;14.42,-8.29,;14.42,-6.75,;14.42,-9.83,;15.73,-10.6,;17.08,-9.85,;17.08,-8.31,;18.43,-7.55,;19.89,-8.03,;20.8,-6.8,;19.9,-5.55,;20.38,-4.09,;18.43,-6.01,;18.43,-4.47,;17.11,-5.23,;15.76,-5.98,;15.76,-7.52,;13.09,-10.6,)| Show InChI InChI=1S/C35H57NO2/c1-4-5-14-36(21-29-25-16-23-15-24(18-25)19-26(29)17-23)22-35(38)13-12-33(2)27(20-35)6-7-28-30-8-9-32(37)34(30,3)11-10-31(28)33/h23-31,38H,4-22H2,1-3H3/t23?,24?,25?,26?,27?,28?,29?,30?,31?,33-,34-,35+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval Curated by ChEMBL					Assay Description Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase				J Med Chem 45: 640-53 (2002) BindingDB Entry DOI: 10.7270/Q2K93881
					More data for this Ligand-Target Pair