Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'ATP-dependent translocase ABCB1' and Ligand = 'BDBM50512905'   

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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50512905 (CHEMBL4567023) Show SMILES Cc1ccccc1-n1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1cccnc1 |(60.46,-30.16,;60.78,-31.67,;59.63,-32.7,;59.95,-34.21,;61.42,-34.68,;62.56,-33.65,;62.24,-32.15,;63.38,-31.13,;63.22,-29.6,;61.89,-28.83,;61.9,-27.29,;60.56,-26.51,;60.57,-24.97,;59.23,-27.28,;57.9,-26.5,;56.57,-27.28,;56.57,-28.82,;55.24,-29.59,;53.9,-28.82,;53.91,-27.28,;52.57,-26.52,;51.24,-27.29,;51.24,-28.84,;52.58,-29.6,;57.9,-29.58,;59.23,-28.82,;64.63,-28.97,;65.66,-30.12,;64.89,-31.45,;65.51,-32.85,;67.03,-33.01,;67.66,-34.42,;66.75,-35.67,;65.22,-35.5,;64.6,-34.1,)| Show InChI InChI=1S/C27H28N6OS/c1-21-8-5-6-12-24(21)33-26(23-11-7-13-28-18-23)29-30-27(33)35-20-25(34)32-16-14-31(15-17-32)19-22-9-3-2-4-10-22/h2-13,18H,14-17,19-20H2,1H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.56E+4	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-University of Bonn Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...				J Med Chem 62: 4383-4400 (2019) Article DOI: 10.1021/acs.jmedchem.8b01821 BindingDB Entry DOI: 10.7270/Q2X06BDS
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