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BDBM50208985 CHEMBL3885244

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC2=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=KSFJHBPTVNWBAS-GQUGUGCWSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50208985   
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
EDNRB


(Homo sapiens (Human))		BDBM50208985
PNG
(CHEMBL3885244)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC2=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C121H168N26O32S4/c1-11-63(7)97(117(174)139-89(121(178)179)50-71-54-126-77-30-20-19-29-75(71)77)145-118(175)98(64(8)12-2)144-112(169)88(53-95(156)157)136-105(162)81(45-61(3)4)131-109(166)86(51-72-55-125-60-127-72)134-113(170)90-57-181-180-56-76(124)101(158)146-99(65(9)148)120(177)142-91-58-182-183-59-92(115(172)143-96(62(5)6)116(173)137-84(49-70-35-39-74(151)40-36-70)107(164)132-82(108(165)141-90)46-67-25-15-13-16-26-67)140-104(161)80(41-42-93(152)153)130-102(159)78(31-21-23-43-122)129-110(167)87(52-94(154)155)135-103(160)79(32-22-24-44-123)128-106(163)83(48-69-33-37-73(150)38-34-69)138-119(176)100(66(10)149)147-111(168)85(133-114(91)171)47-68-27-17-14-18-28-68/h13-20,25-30,33-40,54-55,60-66,76,78-92,96-100,126,148-151H,11-12,21-24,31-32,41-53,56-59,122-124H2,1-10H3,(H,125,127)(H,128,163)(H,129,167)(H,130,159)(H,131,166)(H,132,164)(H,133,171)(H,134,170)(H,135,160)(H,136,162)(H,137,173)(H,138,176)(H,139,174)(H,140,161)(H,141,165)(H,142,177)(H,143,172)(H,144,169)(H,145,175)(H,146,158)(H,147,168)(H,152,153)(H,154,155)(H,156,157)(H,178,179)/t63-,64-,65+,66+,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,96-,97-,98-,99-,100-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
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UniChem
Article
PubMed
n/an/a 6.30n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [125I]endothelin-1 from human recombinant ETB receptor expressed in CHO cells measured after 120 mins by scintillation counting metho...

Bioorg Med Chem 25: 471-482 (2017)


Article DOI: 10.1016/j.bmc.2016.11.014
BindingDB Entry DOI: 10.7270/Q2CF9S3S
More data for this
Ligand-Target Pair