Found 8 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Prothrombin
(Homo sapiens (Human)) | BDBM50350697
(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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 52.6 | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350699
(CHEMBL1814822)Show SMILES Cc1cn([C@H]2C[C@H](OP(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)[C@@H](COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@@H]3C[C@@H](COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)O[C@H]3n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C158H215N73O84P14S/c1-59-26-219(155(254)213-129(59)238)96-15-69(308-324(176,266)285-46-88-76(23-104(300-88)228-55-187-116-125(228)200-148(164)209-138(116)247)311-321(173,263)280-38-80-67(234)14-95(292-80)223-50-182-111-120(223)195-143(159)204-133(111)242)82(294-96)39-278-316(168,258)273-33-64(289-107(30-232)217-11-9-93(235)192-153(217)252)35-276-319(171,261)306-74-21-102(226-53-185-114-123(226)198-146(162)207-136(114)245)299-87(74)44-287-328(180,270)314-78-25-106(230-57-189-118-127(230)202-150(166)211-140(118)249)302-90(78)47-286-325(177,267)310-72-18-99(222-29-62(4)132(241)216-158(222)257)296-85(72)42-282-326(178,268)312-73-20-101(225-52-184-113-122(225)197-145(161)206-135(113)244)298-83(73)40-279-317(169,259)274-34-65(290-108(31-233)218-12-10-94(236)193-154(218)253)36-277-320(172,262)307-75-22-103(227-54-186-115-124(227)199-147(163)208-137(115)246)303-91(75)48-288-329(181,271)315-79-13-63(291-142(79)231-58-190-119-128(231)203-151(167)212-141(119)250)32-275-318(170,260)305-70-16-97(220-27-60(2)130(239)214-156(220)255)295-84(70)41-281-323(175,265)309-71-17-98(221-28-61(3)131(240)215-157(221)256)297-86(71)43-283-327(179,269)313-77-24-105(229-56-188-117-126(229)201-149(165)210-139(117)248)301-89(77)45-284-322(174,264)304-68-19-100(224-51-183-112-121(224)196-144(160)205-134(112)243)293-81(68)37-272-109(237)8-6-5-7-92-110-66(49-330-92)191-152(251)194-110/h9-12,26-29,50-58,63-92,95-108,110,142,232-234H,5-8,13-25,30-49H2,1-4H3,(H2,168,258)(H2,169,259)(H2,170,260)(H2,171,261)(H2,172,262)(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)(H2,191,194,251)(H,192,235,252)(H,193,236,253)(H,213,238,254)(H,214,239,255)(H,215,240,256)(H,216,241,257)(H3,159,195,204,242)(H3,160,196,205,243)(H3,161,197,206,244)(H3,162,198,207,245)(H3,163,199,208,246)(H3,164,200,209,247)(H3,165,201,210,248)(H3,166,202,211,249)(H3,167,203,212,250)/t63-,64-,65-,66-,67-,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-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,110-,142+,316?,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350698
(CHEMBL1814696)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]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)O[C@H](CN2CCNCC2)n2ccc(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(N)(=O)O[C@@H]2C[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O[C@H]2n2cnc3c2nc(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(311-327(179,269)287-47-91-77(25-107(302-91)232-56-191-119-128(232)204-151(167)213-141(119)250)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)86(297-101)41-281-321(173,263)278-37-68(293-113(35-223-14-11-187-12-15-223)224-13-10-98(240)198-158(224)257)38-280-323(175,265)310-76-24-106(231-55-190-118-127(231)203-150(166)212-140(118)249)301-90(76)45-289-331(183,273)317-79-27-109(234-58-193-121-130(234)206-153(169)215-143(121)252)304-93(79)48-288-328(180,270)313-75-22-104(228-34-65(4)137(246)222-162(228)261)300-89(75)44-285-330(182,272)316-80-28-110(235-59-194-122-131(235)207-154(170)216-144(122)253)305-94(80)49-290-333(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)306-95(81)50-292-334(186,276)320-83-17-67(294-147(83)237-61-196-124-133(237)209-156(172)218-146(124)255)36-279-322(174,264)309-73-20-102(226-32-63(2)135(244)220-160(226)259)298-87(73)42-283-326(178,268)312-74-21-103(227-33-64(3)136(245)221-161(227)260)299-88(74)43-284-329(181,271)315-78-26-108(233-57-192-120-129(233)205-152(168)214-142(120)251)303-92(78)46-286-325(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/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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350702
(CHEMBL1814824)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](COP(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]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)O[C@H](CO)n3ccc(=O)[nH]c3=O)O[C@H](CO)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)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/C158H217N73O85P14S/c1-60-26-219(155(255)214-130(60)240)97-16-71(84(297-97)42-285-329(180,271)315-79-25-106(231-63(4)13-95(238)194-158(231)258)305-91(79)49-289-328(179,270)314-78-24-105(228-57-188-118-127(228)202-149(165)211-139(118)249)302-88(78)45-286-323(174,265)306-70-19-100(223-52-183-113-122(223)197-144(160)206-134(113)244)296-82(70)39-273-110(239)8-6-5-7-92-111-68(50-331-92)191-152(252)195-111)307-320(171,262)279-32-64-14-80(142(294-64)230-59-190-120-129(230)204-151(167)213-141(120)251)316-330(181,272)290-48-90-75(21-102(304-90)225-54-185-115-124(225)199-146(162)208-136(115)246)308-321(172,263)280-38-67(292-108(30-233)218-12-10-94(237)193-154(218)254)37-277-318(169,260)276-36-66(293-109(31-234)229-58-189-119-128(229)203-150(166)212-140(119)250)35-275-317(168,259)274-33-65(291-107(29-232)217-11-9-93(236)192-153(217)253)34-278-319(170,261)281-41-83-74(20-101(300-83)224-53-184-114-123(224)198-145(161)207-135(114)245)312-327(178,269)288-47-89-77(23-104(303-89)227-56-187-117-126(227)201-148(164)210-138(117)248)313-326(177,268)284-44-86-72(17-98(299-86)220-27-61(2)131(241)215-156(220)256)309-324(175,266)283-43-85-73(18-99(298-85)221-28-62(3)132(242)216-157(221)257)310-325(176,267)287-46-87-76(22-103(301-87)226-55-186-116-125(226)200-147(163)209-137(116)247)311-322(173,264)282-40-81-69(235)15-96(295-81)222-51-182-112-121(222)196-143(159)205-133(112)243/h9-13,26-28,51-59,64-92,96-109,111,142,232-235H,5-8,14-25,29-50H2,1-4H3,(H2,168,259)(H2,169,260)(H2,170,261)(H2,171,262)(H2,172,263)(H2,173,264)(H2,174,265)(H2,175,266)(H2,176,267)(H2,177,268)(H2,178,269)(H2,179,270)(H2,180,271)(H2,181,272)(H2,191,195,252)(H,192,236,253)(H,193,237,254)(H,194,238,258)(H,214,240,255)(H,215,241,256)(H,216,242,257)(H3,159,196,205,243)(H3,160,197,206,244)(H3,161,198,207,245)(H3,162,199,208,246)(H3,163,200,209,247)(H3,164,201,210,248)(H3,165,202,211,249)(H3,166,203,212,250)(H3,167,204,213,251)/t64-,65+,66-,67-,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-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,111-,142+,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?,330?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350696
(CHEMBL1814819)Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CN3CCNCC3)n3ccc(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C163H223N75O82P14S/c1-62-30-225(159(258)218-133(62)242)100-18-72(86(297-100)41-281-321(173,263)278-37-68(293-112(35-223-14-11-187-12-15-223)224-13-10-98(240)198-158(224)257)38-280-323(175,265)310-77-24-106(232-55-190-117-126(232)202-150(166)211-140(117)249)302-91(77)46-287-325(177,267)308-71-23-105(231-54-189-116-125(231)201-149(165)210-139(116)248)296-85(71)39-277-113(241)9-7-6-8-97-114-69(52-335-97)197-157(256)199-114)309-322(174,264)279-36-67-16-83(147(294-67)238-61-196-123-132(238)208-156(172)217-146(123)255)320-334(186,276)292-51-96-82(29-111(307-96)237-60-195-122-131(237)207-155(171)216-145(122)254)319-332(184,274)286-45-90-76(22-104(301-90)229-34-66(5)137(246)222-163(229)262)314-328(180,270)289-48-93-79(26-108(304-93)234-57-192-119-128(234)204-152(168)213-142(119)251)316-330(182,272)285-44-89-75(21-103(300-89)228-33-65(4)136(245)221-162(228)261)313-329(181,271)290-49-94-81(28-110(305-94)236-59-194-121-130(236)206-154(170)215-144(121)253)318-333(185,275)291-50-95-80(27-109(306-95)235-58-193-120-129(235)205-153(169)214-143(120)252)317-331(183,273)284-43-88-73(19-101(299-88)226-31-63(2)134(243)219-160(226)259)311-326(178,268)283-42-87-74(20-102(298-87)227-32-64(3)135(244)220-161(227)260)312-327(179,269)288-47-92-78(25-107(303-92)233-56-191-118-127(233)203-151(167)212-141(118)250)315-324(176,266)282-40-84-70(239)17-99(295-84)230-53-188-115-124(230)200-148(164)209-138(115)247/h10,13,30-34,53-61,67-97,99-112,114,147,187,239H,6-9,11-12,14-29,35-52H2,1-5H3,(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)(H2,197,199,256)(H,198,240,257)(H,218,242,258)(H,219,243,259)(H,220,244,260)(H,221,245,261)(H,222,246,262)(H3,164,200,209,247)(H3,165,201,210,248)(H3,166,202,211,249)(H3,167,203,212,250)(H3,168,204,213,251)(H3,169,205,214,252)(H3,170,206,215,253)(H3,171,207,216,254)(H3,172,208,217,255)/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-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,114-,147+,321?,322?,323?,324?,325?,326?,327?,328?,329?,330?,331?,332?,333?,334?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350701
(CHEMBL1814826)Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)O[C@H](CO)n4ccc(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C149H201N71O81P14/c1-53-22-207(145(240)201-120(53)225)89-11-62(77(278-89)34-265-307(164,250)292-63-12-90(208-23-54(2)121(226)202-146(208)241)281-80(63)37-268-312(169,255)298-70-19-98(217-49-178-107-116(217)188-140(155)197-130(107)235)284-82(70)39-264-306(163,249)289-61-10-94(276-74(61)27-221)213-45-174-103-112(213)184-136(151)193-126(103)231)290-303(160,246)260-29-58-8-73(134(275-58)220-52-181-110-119(220)191-143(158)200-133(110)238)301-315(172,258)273-43-86-68(17-96(288-86)215-47-176-105-114(215)186-138(153)195-128(105)233)291-304(161,247)261-31-59(274-101(28-222)206-7-6-87(224)182-144(206)239)30-259-302(159,245)262-33-76-67(16-95(283-76)214-46-175-104-113(214)185-137(152)194-127(104)232)297-311(168,254)267-36-79-66(15-93(280-79)211-26-57(5)124(229)205-149(211)244)295-310(167,253)271-41-84-72(21-100(286-84)219-51-180-109-118(219)190-142(157)199-132(109)237)300-314(171,257)272-42-85-71(20-99(287-85)218-50-179-108-117(218)189-141(156)198-131(108)236)299-313(170,256)269-38-81-64(13-91(282-81)209-24-55(3)122(227)203-147(209)242)293-308(165,251)266-35-78-65(14-92(279-78)210-25-56(4)123(228)204-148(210)243)294-309(166,252)270-40-83-69(18-97(285-83)216-48-177-106-115(216)187-139(154)196-129(106)234)296-305(162,248)263-32-75-60(223)9-88(277-75)212-44-173-102-111(212)183-135(150)192-125(102)230/h6-7,22-26,44-52,58-86,88-101,134,221-223H,8-21,27-43H2,1-5H3,(H2,159,245)(H2,160,246)(H2,161,247)(H2,162,248)(H2,163,249)(H2,164,250)(H2,165,251)(H2,166,252)(H2,167,253)(H2,168,254)(H2,169,255)(H2,170,256)(H2,171,257)(H2,172,258)(H,182,224,239)(H,201,225,240)(H,202,226,241)(H,203,227,242)(H,204,228,243)(H,205,229,244)(H3,150,183,192,230)(H3,151,184,193,231)(H3,152,185,194,232)(H3,153,186,195,233)(H3,154,187,196,234)(H3,155,188,197,235)(H3,156,189,198,236)(H3,157,190,199,237)(H3,158,191,200,238)/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,134+,302?,303?,304?,305?,306?,307?,308?,309?,310?,311?,312?,313?,314?,315?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350695
(CHEMBL1814697)Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C160H215N73O82P14S/c1-57-26-219(155(252)213-129(57)236)96-13-67(82(290-96)35-275-319(173,261)304-68-14-97(220-27-58(2)130(237)214-156(220)253)292-84(68)37-277-324(178,266)310-74-21-104(228-51-187-114-123(228)198-148(164)207-138(114)245)297-89(74)41-281-318(172,260)302-66-19-102(226-49-185-112-121(226)196-146(162)205-136(112)243)289-81(66)33-272-109(235)10-8-7-9-94-110-64(47-330-94)193-154(251)194-110)303-316(170,258)273-32-63-11-79(144(287-63)233-56-192-119-128(233)203-153(169)212-143(119)250)315-329(183,271)286-46-93-78(25-108(301-93)232-55-191-118-127(232)202-152(168)211-142(118)249)314-327(181,269)280-40-87-72(18-101(295-87)224-31-62(6)134(241)218-160(224)257)308-322(176,264)283-43-90-75(22-105(298-90)229-52-188-115-124(229)199-149(165)208-139(115)246)311-325(179,267)279-39-86-71(17-100(294-86)223-30-61(5)133(240)217-159(223)256)307-323(177,265)284-44-91-77(24-107(299-91)231-54-190-117-126(231)201-151(167)210-141(117)248)313-328(182,270)285-45-92-76(23-106(300-92)230-53-189-116-125(230)200-150(166)209-140(116)247)312-326(180,268)278-38-85-69(15-98(293-85)221-28-59(3)131(238)215-157(221)254)305-320(174,262)276-36-83-70(16-99(291-83)222-29-60(4)132(239)216-158(222)255)306-321(175,263)282-42-88-73(20-103(296-88)227-50-186-113-122(227)197-147(163)206-137(113)244)309-317(171,259)274-34-80-65(234)12-95(288-80)225-48-184-111-120(225)195-145(161)204-135(111)242/h26-31,48-56,63-108,110,144,234H,7-25,32-47H2,1-6H3,(H2,170,258)(H2,171,259)(H2,172,260)(H2,173,261)(H2,174,262)(H2,175,263)(H2,176,264)(H2,177,265)(H2,178,266)(H2,179,267)(H2,180,268)(H2,181,269)(H2,182,270)(H2,183,271)(H2,193,194,251)(H,213,236,252)(H,214,237,253)(H,215,238,254)(H,216,239,255)(H,217,240,256)(H,218,241,257)(H3,161,195,204,242)(H3,162,196,205,243)(H3,163,197,206,244)(H3,164,198,207,245)(H3,165,199,208,246)(H3,166,200,209,247)(H3,167,201,210,248)(H3,168,202,211,249)(H3,169,203,212,250)/t63-,64-,65-,66-,67-,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+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,110-,144+,316?,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 47.6 | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350700
(CHEMBL1814823)Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)O[C@H](CO)n4ccc(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C158H215N73O84P14S/c1-59-26-219(155(254)213-129(59)238)96-15-69(82(294-96)39-278-316(168,258)273-33-64(289-107(30-232)217-11-9-93(235)192-153(217)252)35-276-319(171,261)306-74-21-102(226-53-185-114-123(226)198-146(162)207-136(114)245)299-87(74)44-284-322(174,264)304-68-19-100(224-51-183-112-121(224)196-144(160)205-134(112)243)293-81(68)37-272-109(237)8-6-5-7-92-110-66(49-330-92)191-152(251)194-110)305-318(170,260)275-32-63-13-79(142(291-63)231-58-190-119-128(231)203-151(167)212-141(119)250)315-329(181,271)288-48-91-75(22-103(303-91)227-54-186-115-124(227)199-147(163)208-137(115)246)307-320(172,262)277-36-65(290-108(31-233)218-12-10-94(236)193-154(218)253)34-274-317(169,259)279-40-83-73(20-101(298-83)225-52-184-113-122(225)197-145(161)206-135(113)244)312-326(178,268)282-42-85-72(18-99(296-85)222-29-62(4)132(241)216-158(222)257)310-325(177,267)286-46-89-78(25-106(301-89)230-57-189-118-127(230)202-150(166)211-140(118)249)314-328(180,270)287-47-90-77(24-105(302-90)229-56-188-117-126(229)201-149(165)210-139(117)248)313-327(179,269)283-43-86-70(16-97(297-86)220-27-60(2)130(239)214-156(220)255)308-323(175,265)281-41-84-71(17-98(295-84)221-28-61(3)131(240)215-157(221)256)309-324(176,266)285-45-88-76(23-104(300-88)228-55-187-116-125(228)200-148(164)209-138(116)247)311-321(173,263)280-38-80-67(234)14-95(292-80)223-50-182-111-120(223)195-143(159)204-133(111)242/h9-12,26-29,50-58,63-92,95-108,110,142,232-234H,5-8,13-25,30-49H2,1-4H3,(H2,168,258)(H2,169,259)(H2,170,260)(H2,171,261)(H2,172,262)(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)(H2,191,194,251)(H,192,235,252)(H,193,236,253)(H,213,238,254)(H,214,239,255)(H,215,240,256)(H,216,241,257)(H3,159,195,204,242)(H3,160,196,205,243)(H3,161,197,206,244)(H3,162,198,207,245)(H3,163,199,208,246)(H3,164,200,209,247)(H3,165,201,210,248)(H3,166,202,211,249)(H3,167,203,212,250)/t63-,64-,65-,66-,67-,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-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,110-,142+,316?,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/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 | |
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