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BDBM50015531 CHEMBL3265323

SMILES: COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCC[n+]3c(C)cc(\C=C\C=C\c4ccc(cc4)N(C)C)cc3C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC

InChI Key: InChIKey=CZDGXTCLWDUEJD-BUMRKTEESA-O

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50015531   
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
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50015531
PNG
(CHEMBL3265323)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCC[n+]3c(C)cc(\C=C\C=C\c4ccc(cc4)N(C)C)cc3C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C169H235N37O44S/c1-10-67-204-68-31-42-114(204)92-180-150(230)117-82-112(88-132(249-8)149(117)250-9)41-32-79-251-133-91-141(219)206(166(133)246)70-27-14-21-47-136(214)197-147(103(4)208)164(244)195-127(85-108-38-19-13-20-39-108)160(240)191-126(84-107-36-17-12-18-37-107)159(239)190-124(86-109-50-56-115(210)57-51-109)152(232)181-93-137(215)179-94-138(216)184-131(100-207)163(243)185-118(45-29-65-177-168(172)173)151(231)182-95-139(217)183-119(43-24-26-64-176-140(218)96-200-71-73-201(97-144(224)225)75-77-203(99-146(228)229)78-76-202(74-72-200)98-145(226)227)153(233)186-121(46-30-66-178-169(174)175)154(234)193-128(89-134(170)212)162(242)194-129(90-135(171)213)161(241)192-125(83-106-34-15-11-16-35-106)158(238)187-120(44-25-28-69-205-101(2)80-111(81-102(205)3)40-23-22-33-105-48-54-113(55-49-105)199(6)7)157(237)198-148(104(5)209)165(245)189-123(61-63-143(222)223)155(235)188-122(60-62-142(220)221)156(236)196-130(167(247)248)87-110-52-58-116(211)59-53-110/h10-13,15-20,22-23,33-40,48-59,80-82,88,103-104,114,118-131,133,147-148,207-209H,1,14,21,24-32,41-47,60-79,83-87,89-100H2,2-9H3,(H40-,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,210,211,212,213,214,215,216,217,218,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,247,248)/p+1/t103-,104-,114+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,133?,147+,148+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 64n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells

J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair