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BDBM50033766 CHEMBL3358149

SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(O)=O

InChI Key: InChIKey=JSLYAXCDVIWLRV-FYVZGHGISA-N

Data: 1 Kd

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50033766   
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
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50033766
PNG
(CHEMBL3358149)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C207H289N51O56S6/c1-14-104(9)169(253-163(268)93-221-175(281)128(57-63-157(210)262)230-190(296)140(83-113-91-217-100-223-113)243-188(294)138(81-111-89-219-123-40-23-21-36-117(111)123)241-182(288)132(61-67-164(269)270)231-177(283)126(43-26-28-70-209)229-196(302)149(98-319)251-201(307)152-46-31-72-255(152)202(308)143(78-103(7)8)245-186(292)135(77-102(5)6)238-178(284)125(42-25-27-69-208)228-174(280)120-39-20-19-38-119(120)168-121-55-53-115(260)84-155(121)314-156-85-116(261)54-56-122(156)168)204(310)257-74-33-48-154(257)200(306)246-144(86-161(214)266)203(309)256-73-30-45-151(256)198(304)234-127(44-29-71-218-207(215)216)179(285)249-148(97-318)197(303)242-139(82-112-90-220-124-41-24-22-37-118(112)124)189(295)247-145(94-315)176(282)222-92-162(267)224-106(11)171(277)237-141(87-166(273)274)192(298)239-134(76-101(3)4)185(291)233-133(62-68-165(271)272)183(289)248-146(95-316)194(300)225-107(12)172(278)227-129(58-64-158(211)263)180(286)244-142(88-167(275)276)191(297)232-130(59-65-159(212)264)181(287)240-136(80-110-49-51-114(259)52-50-110)187(293)250-147(96-317)195(301)226-108(13)173(279)236-137(79-109-34-17-16-18-35-109)193(299)254-170(105(10)15-2)205(311)258-75-32-47-153(258)199(305)235-131(60-66-160(213)265)184(290)252-150(99-320)206(312)313/h16-24,34-41,49-56,84-85,89-91,100-108,125-154,169-170,219-220,259-260,315-320H,14-15,25-33,42-48,57-83,86-88,92-99,208-209H2,1-13H3,(H2,210,262)(H2,211,263)(H2,212,264)(H2,213,265)(H2,214,266)(H,217,223)(H,221,281)(H,222,282)(H,224,267)(H,225,300)(H,226,301)(H,227,278)(H,228,280)(H,229,302)(H,230,296)(H,231,283)(H,232,297)(H,233,291)(H,234,304)(H,235,305)(H,236,279)(H,237,277)(H,238,284)(H,239,298)(H,240,287)(H,241,288)(H,242,303)(H,243,294)(H,244,286)(H,245,292)(H,246,306)(H,247,295)(H,248,289)(H,249,285)(H,250,293)(H,251,307)(H,252,290)(H,253,268)(H,254,299)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,312,313)(H4,215,216,218)/t104-,105-,106-,107-,108-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,169-,170-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a<100n/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to recombinant F13A (unknown origin) by microscale thermophoresis method


J Med Chem 57: 10355-65 (2014)


Article DOI: 10.1021/jm501058g
BindingDB Entry DOI: 10.7270/Q2PV6MZQ
More data for this
Ligand-Target Pair