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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'HIV-1 B HXB2-LAI-IIIB-BRU' and Ligand = 'BDBM50109358'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109358
PNG
(CHEMBL411406)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)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](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C194H307N57O61S/c1-25-91(10)149(248-162(283)103(22)222-164(285)115(43-34-73-209-191(201)202)229-184(305)135(85-148(272)273)245-182(303)132(82-106-86-213-112-40-30-28-38-109(106)112)242-161(282)101(20)220-167(288)122(54-64-141(258)259)236-181(302)133(83-107-87-214-113-41-31-29-39-110(107)113)246-189(310)152(104(23)252)251-163(284)111(196)71-77-313-24)186(307)224-102(21)158(279)227-125(57-67-144(264)265)176(297)243-131(81-105-47-49-108(253)50-48-105)179(300)223-96(15)155(276)215-97(16)156(277)225-118(46-37-76-212-194(207)208)178(299)249-150(92(11)26-2)188(309)239-124(56-66-143(262)263)168(289)221-100(19)160(281)241-130(79-89(6)7)185(306)250-151(93(12)27-3)187(308)238-116(44-35-74-210-192(203)204)165(286)218-94(13)153(274)216-98(17)157(278)226-119(51-61-137(197)254)171(292)234-127(59-69-146(268)269)175(296)232-120(52-62-138(198)255)172(293)231-121(53-63-139(199)256)173(294)235-126(58-68-145(266)267)174(295)228-114(42-32-33-72-195)170(291)244-134(84-140(200)257)183(304)237-123(55-65-142(260)261)166(287)219-95(14)154(275)217-99(18)159(280)240-129(78-88(4)5)180(301)230-117(45-36-75-211-193(205)206)169(290)233-128(60-70-147(270)271)177(298)247-136(190(311)312)80-90(8)9/h28-31,38-41,47-50,86-104,111,114-136,149-152,213-214,252-253H,25-27,32-37,42-46,51-85,195-196H2,1-24H3,(H2,197,254)(H2,198,255)(H2,199,256)(H2,200,257)(H,215,276)(H,216,274)(H,217,275)(H,218,286)(H,219,287)(H,220,288)(H,221,289)(H,222,285)(H,223,300)(H,224,307)(H,225,277)(H,226,278)(H,227,279)(H,228,295)(H,229,305)(H,230,301)(H,231,293)(H,232,296)(H,233,290)(H,234,292)(H,235,294)(H,236,302)(H,237,304)(H,238,308)(H,239,309)(H,240,280)(H,241,281)(H,242,282)(H,243,297)(H,244,291)(H,245,303)(H,246,310)(H,247,298)(H,248,283)(H,249,299)(H,250,306)(H,251,284)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,311,312)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)(H4,207,208,212)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104+,111-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,149-,150-,151-,152-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.860n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair