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BDBM50015518 CHEMBL3265318

SMILES: COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=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](CCCCN)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=YWHIUWBZLAIORJ-KJSDXJSGSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50015518   
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))		BDBM50015518
PNG
(CHEMBL3265318)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=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](CCCCN)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/C165H245N37O51S/c1-6-58-201-59-25-34-109(201)92-178-146(227)112-82-108(88-127(246-4)145(112)247-5)33-26-81-254-128-91-137(216)202(162(128)243)60-22-10-17-39-131(210)174-57-70-249-72-74-251-76-78-253-80-79-252-77-75-250-73-71-248-69-52-132(211)195-143(101(2)204)160(241)193-122(85-105-31-15-9-16-32-105)156(237)189-121(84-104-29-13-8-14-30-104)155(236)188-119(86-106-40-44-110(206)45-41-106)148(229)179-93-133(212)177-94-134(213)182-126(100-203)159(240)183-113(37-23-55-175-164(169)170)147(228)180-95-135(214)181-114(36-19-21-54-173-136(215)96-197-61-63-198(97-140(221)222)65-67-200(99-142(225)226)68-66-199(64-62-197)98-141(223)224)149(230)184-116(38-24-56-176-165(171)172)150(231)191-123(89-129(167)208)158(239)192-124(90-130(168)209)157(238)190-120(83-103-27-11-7-12-28-103)154(235)185-115(35-18-20-53-166)153(234)196-144(102(3)205)161(242)187-118(49-51-139(219)220)151(232)186-117(48-50-138(217)218)152(233)194-125(163(244)245)87-107-42-46-111(207)47-43-107/h6-9,11-16,27-32,40-47,82,88,101-102,109,113-126,128,143-144,203-207H,1,10,17-26,33-39,48-81,83-87,89-100,166H2,2-5H3,(H2,167,208)(H2,168,209)(H,173,215)(H,174,210)(H,177,212)(H,178,227)(H,179,229)(H,180,228)(H,181,214)(H,182,213)(H,183,240)(H,184,230)(H,185,235)(H,186,232)(H,187,242)(H,188,236)(H,189,237)(H,190,238)(H,191,231)(H,192,239)(H,193,241)(H,194,233)(H,195,211)(H,196,234)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,244,245)(H4,169,170,175)(H4,171,172,176)/t101-,102-,109+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,128?,143+,144+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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Article
PubMed
 36n/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