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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Prothrombin' and Ligand = 'BDBM50350697'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50350697
PNG
(CHEMBL1814820)
Show SMILES Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@@H]2C[C@@H](OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CN3CCNCC3)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](O2)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)[C@@H](COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)O1 |r|
Show InChI InChI=1S/C163H223N75O82P14S/c1-62-31-225(159(258)219-134(62)243)101-19-72(87(297-101)42-286-333(185,275)319-82-30-112(238-66(5)16-99(241)199-163(238)262)307-96(82)51-291-332(184,274)318-81-29-111(236-60-195-123-132(236)208-155(171)217-145(123)254)303-92(81)46-287-325(177,267)308-71-23-105(230-54-189-117-126(230)202-149(165)211-139(117)248)296-85(71)39-277-114(242)9-7-6-8-97-115-69(52-335-97)197-157(256)200-115)309-322(174,264)279-36-67-17-83(147(294-67)237-61-196-124-133(237)209-156(172)218-146(124)255)320-334(186,276)292-50-95-77(25-107(306-95)232-56-191-119-128(232)204-151(167)213-141(119)250)310-323(175,265)280-38-68(293-113(35-223-14-11-187-12-15-223)224-13-10-98(240)198-158(224)257)37-278-321(173,263)281-41-86-76(24-106(301-86)231-55-190-118-127(231)203-150(166)212-140(118)249)315-329(181,271)284-44-89-75(22-104(299-89)228-34-65(4)137(246)222-162(228)261)313-328(180,270)289-48-93-80(28-110(304-93)235-59-194-122-131(235)207-154(170)216-144(122)253)317-331(183,273)290-49-94-79(27-109(305-94)234-58-193-121-130(234)206-153(169)215-143(121)252)316-330(182,272)285-45-90-73(20-102(300-90)226-32-63(2)135(244)220-160(226)259)311-326(178,268)283-43-88-74(21-103(298-88)227-33-64(3)136(245)221-161(227)260)312-327(179,269)288-47-91-78(26-108(302-91)233-57-192-120-129(233)205-152(168)214-142(120)251)314-324(176,266)282-40-84-70(239)18-100(295-84)229-53-188-116-125(229)201-148(164)210-138(116)247/h10,13,16,31-34,53-61,67-97,100-113,115,147,187,239H,6-9,11-12,14-15,17-30,35-52H2,1-5H3,(H2,173,263)(H2,174,264)(H2,175,265)(H2,176,266)(H2,177,267)(H2,178,268)(H2,179,269)(H2,180,270)(H2,181,271)(H2,182,272)(H2,183,273)(H2,184,274)(H2,185,275)(H2,186,276)(H2,197,200,256)(H,198,240,257)(H,199,241,262)(H,219,243,258)(H,220,244,259)(H,221,245,260)(H,222,246,261)(H3,164,201,210,247)(H3,165,202,211,248)(H3,166,203,212,249)(H3,167,204,213,250)(H3,168,205,214,251)(H3,169,206,215,252)(H3,170,207,216,253)(H3,171,208,217,254)(H3,172,209,218,255)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,115-,147+,321?,322?,323?,324?,325?,326?,327?,328?,329?,330?,331?,332?,333?,334?/m0/s1
PDB

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PubMed
n/an/an/a 52.6n/an/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry

Bioorg Med Chem 19: 4739-45 (2011)


Article DOI: 10.1016/j.bmc.2011.06.087
BindingDB Entry DOI: 10.7270/Q2V988G3
More data for this
Ligand-Target Pair