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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Complement C1s subcomponent' and Ligand = 'BDBM50256261'   
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
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM50256261
PNG
(CHEMBL4059991)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@@H](NC1=O)C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N2)c3 |r|
Show InChI InChI=1S/C117H160N32O28S3/c1-59(2)37-78-100(161)141-86(105(166)129-60(3)111(172)146(9)52-95(156)145(8)51-94(155)144(7)50-93(154)132-76(27-16-32-124-116(120)121)98(159)133-77(115(176)177)28-17-33-125-117(122)123)57-179-54-65-38-64-39-66(40-65)55-180-58-87(114(175)149-36-20-31-90(149)109(170)137-79(41-67-47-126-73-24-13-10-21-70(67)73)101(162)135-83(46-96(157)158)99(160)130-61(4)112(173)147-34-18-29-88(147)107(168)136-78)142-103(164)80(42-68-48-127-74-25-14-11-22-71(68)74)138-108(169)89-30-19-35-148(89)113(174)84(45-92(119)153)140-102(163)81(43-69-49-128-75-26-15-12-23-72(69)75)139-110(171)97(62(5)150)143-104(165)82(44-91(118)152)134-106(167)85(56-178-53-64)131-63(6)151/h10-15,21-26,38-40,47-49,59-62,76-90,97,126-128,150H,16-20,27-37,41-46,50-58H2,1-9H3,(H2,118,152)(H2,119,153)(H,129,166)(H,130,160)(H,131,151)(H,132,154)(H,133,159)(H,134,167)(H,135,162)(H,136,168)(H,137,170)(H,138,169)(H,139,171)(H,140,163)(H,141,161)(H,142,164)(H,143,165)(H,157,158)(H,176,177)(H4,120,121,124)(H4,122,123,125)/t60-,61-,62+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-,88-,89-,90-,97-/m0/s1
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Article
PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal 6His-tagged complement component C1s (1 to 688 residues) expressed in mouse NS0 cells using fluorogenic Z-...

J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair