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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caveolin-1' and Ligand = 'BDBM50172458'   
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
Caveolin-1


(Homo sapiens (Human))		BDBM50172458
PNG
(CHEMBL3809899)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=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](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C191H302N50O62S3/c1-18-98(13)153(239-180(292)129(77-96(9)10)229-184(296)137(89-244)236-178(290)132(82-104-85-203-92-207-104)233-188(300)154(99(14)19-2)240-181(293)130(78-97(11)12)230-185(297)138(90-245)237-189(301)155(100(15)246)241-156(268)107(195)79-102-40-42-105(247)43-41-102)187(299)225-123(54-65-152(266)267)168(280)218-122(53-64-151(264)265)172(284)235-136(88-243)183(295)222-116(47-58-143(199)251)169(281)232-133(83-144(200)252)179(291)220-115(46-57-142(198)250)164(276)214-114(45-56-141(197)249)163(275)217-118(49-60-147(256)257)165(277)209-109(36-25-28-68-192)158(270)213-113(44-55-140(196)248)162(274)216-117(48-59-146(254)255)166(278)210-110(37-26-29-69-193)159(271)215-120(51-62-149(260)261)170(282)227-128(76-95(7)8)177(289)223-124(66-72-305-16)173(285)219-121(52-63-150(262)263)171(283)226-127(75-94(5)6)176(288)221-119(50-61-148(258)259)167(279)211-112(39-31-71-204-191(201)202)160(272)231-131(81-103-84-205-108-35-24-23-34-106(103)108)157(269)206-86-145(253)208-135(87-242)182(294)224-125(67-73-306-17)174(286)228-126(74-93(3)4)175(287)212-111(38-27-30-70-194)161(273)238-139(91-304)186(298)234-134(190(302)303)80-101-32-21-20-22-33-101/h20-24,32-35,40-43,84-85,92-100,107,109-139,153-155,205,242-247,304H,18-19,25-31,36-39,44-83,86-91,192-195H2,1-17H3,(H2,196,248)(H2,197,249)(H2,198,250)(H2,199,251)(H2,200,252)(H,203,207)(H,206,269)(H,208,253)(H,209,277)(H,210,278)(H,211,279)(H,212,287)(H,213,270)(H,214,276)(H,215,271)(H,216,274)(H,217,275)(H,218,280)(H,219,285)(H,220,291)(H,221,288)(H,222,295)(H,223,289)(H,224,294)(H,225,299)(H,226,283)(H,227,282)(H,228,286)(H,229,296)(H,230,297)(H,231,272)(H,232,281)(H,233,300)(H,234,298)(H,235,284)(H,236,290)(H,237,301)(H,238,273)(H,239,292)(H,240,293)(H,241,268)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,302,303)(H4,201,202,204)/t98-,99-,100+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,153-,154-,155-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/an/a>155n/an/an/an/an/a



University of California at Irvine

Curated by ChEMBL


Assay Description
Binding affinity to human CAV (1 to 104 residues) expressed in Escherichia coli BL21-DE3 by isothermal titration calorimetric analysis

J Med Chem 59: 4019-25 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01536
BindingDB Entry DOI: 10.7270/Q2V69MH1
More data for this
Ligand-Target Pair