BindingDB logo
myBDB logout

null

SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSCc2cccc(CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)c2

InChI Key: InChIKey=WPWNPBUPAFYBMX-NESJFKJJSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50509125   
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
Envelope glycoprotein gp160


(Human immunodeficiency virus 1)		BDBM50509125
PNG
(CHEMBL4451659)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSCc2cccc(CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)c2 |r|
Show InChI InChI=1S/C112H183N31O35S2/c1-17-55(9)88(127-62(16)144)110(177)136-70(30-37-84(149)150)97(164)125-61(15)95(162)139-76(45-54(7)8)107(174)143-89(56(10)18-2)111(178)135-66(26-22-42-121-112(119)120)96(163)124-57(11)91(158)122-59(13)93(160)128-67(27-34-80(114)145)99(166)132-72(32-39-86(153)154)103(170)131-68(28-35-81(115)146)100(167)130-69(29-36-82(116)147)101(168)133-71(31-38-85(151)152)102(169)129-65(25-19-20-41-113)98(165)140-77(47-83(117)148)106(173)141-78-50-179-48-63-23-21-24-64(46-63)49-180-51-79(109(176)134-73(33-40-87(155)156)104(171)137-74(90(118)157)43-52(3)4)142-105(172)75(44-53(5)6)138-94(161)60(14)123-92(159)58(12)126-108(78)175/h21,23-24,46,52-61,65-79,88-89H,17-20,22,25-45,47-51,113H2,1-16H3,(H2,114,145)(H2,115,146)(H2,116,147)(H2,117,148)(H2,118,157)(H,122,158)(H,123,159)(H,124,163)(H,125,164)(H,126,175)(H,127,144)(H,128,160)(H,129,169)(H,130,167)(H,131,170)(H,132,166)(H,133,168)(H,134,176)(H,135,178)(H,136,177)(H,137,171)(H,138,161)(H,139,162)(H,140,165)(H,141,173)(H,142,172)(H,143,174)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H4,119,120,121)/t55-,56-,57-,58-,59-,60-,61-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,88-,89-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 166n/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells aft...

J Med Chem 62: 8773-8783 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00882
BindingDB Entry DOI: 10.7270/Q2MW2MGN
More data for this
Ligand-Target Pair