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BDBM50123450 CHEMBL3143464::CHEMBL412226::Chloropeptin I analogue

SMILES: CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)-c3ccc5c(C[C@@H](NC(=O)C(O)(CC(C)=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H](c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H]4C(=O)N[C@H](c4cc(Cl)c(O)c(Cl)c4)C1=O)c[nH]c5c3)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1

InChI Key: InChIKey=IRSOEEVRSVUXNR-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50123450   
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
T-cell surface antigen CD4


(Homo sapiens (Human))		BDBM50123450
PNG
(CHEMBL3143464 | Chloropeptin I analogue)
Show SMILES CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)-c3ccc5c(C[C@@H](NC(=O)C(O)(CC(C)=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H](c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H]4C(=O)N[C@H](c4cc(Cl)c(O)c(Cl)c4)C1=O)c[nH]c5c3)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C64H51Cl6N7O16/c1-26(78)24-64(92,34-22-43(69)56(83)44(70)23-34)63(91)72-46-20-33-25-71-45-19-29(7-12-37(33)45)38-14-30-21-48(53(38)80)93-36-10-3-27(4-11-36)13-47(58(85)76-52(62(89)90)28-5-8-35(79)9-6-28)77(2)61(88)51(32-17-41(67)55(82)42(68)18-32)75-60(87)49(30)74-59(86)50(73-57(46)84)31-15-39(65)54(81)40(66)16-31/h3-12,14-19,21-23,25,46-47,49-52,71,79-83,92H,13,20,24H2,1-2H3,(H,72,91)(H,73,84)(H,74,86)(H,75,87)(H,76,85)(H,89,90)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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PC cid
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Similars
PubMed
n/an/a 130n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against CD4-gp120 binding in the absence of fetal bovine serum (FBS); Range is 0.13-0.5 uM

Bioorg Med Chem Lett 13: 573-5 (2003)


BindingDB Entry DOI: 10.7270/Q2416XK8
More data for this
Ligand-Target Pair