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BDBM50369548 CHEMBL1790682

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)C2(OC2(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O)[C@@H](C)CC

InChI Key: InChIKey=LRSXSOZGLLCGJC-GUNSMWRHSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50369548   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
P-glycoprotein 1


(Homo sapiens (Human))		BDBM50369548
PNG
(CHEMBL1790682)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)C2(OC2(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O)[C@@H](C)CC
Show InChI InChI=1S/C60H90N8O11/c1-17-38(9)46-56(75)65(14)47(36(5)6)51(70)61-42(32-35(3)4)54(73)67(16)60(59(11,12)79-60)58(77)78-49(39(10)18-2)57(76)66(15)48(37(7)8)52(71)62-43(33-40-26-21-19-22-27-40)53(72)64(13)45(34-41-28-23-20-24-29-41)55(74)68-31-25-30-44(68)50(69)63-46/h19-24,26-29,35-39,42-49H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42-,43-,44-,45-,46-,47-,48-,49+,60?/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 1.55E+3n/an/an/an/an/an/a



Strasbourg 1 University

Curated by ChEMBL


Assay Description
Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.

J Med Chem 43: 2547-56 (2000)


BindingDB Entry DOI: 10.7270/Q2PG1SFC
More data for this
Ligand-Target Pair