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Compile Data Set for Download or QSAR

Found 4851 hits with Last Name = 'pan' and Initial = 'w'   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM12676
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...)
Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
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0.190n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12
Show InChI InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/m1/s1
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0.400 -53.6n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12
Show InChI InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/m1/s1
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0.5 -53.1n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50223074
PNG
(CHEMBL250466 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C22H20Cl2F3N5O/c1-12-13(2-7-19(28)32-12)9-30-20(33)8-15-16(24)4-5-17(21(15)25)31-11-22(26,27)18-6-3-14(23)10-29-18/h2-7,10,31H,8-9,11H2,1H3,(H2,28,32)(H,30,33)
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0.700n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50223067
PNG
(CHEMBL250651 | N-(6-amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])c1F
Show InChI InChI=1S/C22H20Cl2F3N5O2/c1-12-13(2-7-19(28)31-12)9-29-20(33)8-15-16(24)4-5-17(21(15)25)30-11-22(26,27)18-6-3-14(23)10-32(18)34/h2-7,10,30H,8-9,11H2,1H3,(H2,28,31)(H,29,33)
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0.900n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM19263
PNG
(Tiazofurin Adenine Dinucleotide (TAD) Analogue, 33...)
Show SMILES CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)c4nc(cs4)C(N)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C21H29N7O14P2S/c1-2-10-26-17(22)11-19(27-10)28(6-24-11)21-15(32)13(30)9(41-21)4-39-44(36,37)42-43(34,35)38-3-8-12(29)14(31)16(40-8)20-25-7(5-45-20)18(23)33/h5-6,8-9,12-16,21,29-32H,2-4H2,1H3,(H2,23,33)(H,34,35)(H,36,37)(H2,22,26,27)/t8-,9-,12-,13-,14-,15-,16-,21-/m1/s1
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1 -51.4n/an/an/an/an/a8.025



University of Minnesota at Twin Citiies



Assay Description
Inhibition assays were performed in duplicate using two different concentrations of human IMPDH type 1 (87 and 155 nM) and varying concentrations of ...


J Med Chem 50: 5743-5751 (2007)


Article DOI: 10.1021/jm070568j
BindingDB Entry DOI: 10.7270/Q2RX99CT
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50338536
PNG
(CHEMBL1683637 | [({[(2S,3R,4S,5S)-5-(6-amino-2-eth...)
Show SMILES CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)c4nc(cs4)C(N)=O)[C@H](O)[C@@H]3O)c2n1
Show InChI InChI=1S/C21H29N7O14P2S/c1-2-10-26-17(22)11-19(27-10)28(6-24-11)21-15(32)13(30)9(41-21)4-39-44(36,37)42-43(34,35)38-3-8-12(29)14(31)16(40-8)20-25-7(5-45-20)18(23)33/h5-6,8-9,12-16,21,29-32H,2-4H2,1H3,(H2,23,33)(H,34,35)(H,36,37)(H2,22,26,27)/t8-,9+,12-,13+,14-,15+,16-,21+/m1/s1
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1n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1 by Spectrophotometry


Bioorg Med Chem 19: 1594-605 (2011)


Article DOI: 10.1016/j.bmc.2011.01.042
BindingDB Entry DOI: 10.7270/Q21G0MKT
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223986
PNG
((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12
Show InChI InChI=1S/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/m1/s1
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1 -51.4n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Equus caballus)
BDBM50368629
PNG
(CHEMBL2368671)
Show SMILES NC(=O)c1cncc(c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11+,13-,14+,15-,16+,17+,21+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibition of horse liver alcohol dehydrogenase enzyme by Non-competitive inhibition


J Med Chem 36: 1855-9 (1993)


Article DOI: 10.1021/jm00065a008
BindingDB Entry DOI: 10.7270/Q2X63NM4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231280
PNG
(1-(3-cyano-4-fluorophenyl)-6-[4-(3-dimethylaminome...)
Show SMILES CN(C)Cc1[nH]ncc1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C27H22F2N8O2/c1-36(2)12-21-19(11-32-33-21)13-3-5-15(20(28)9-13)16-6-7-17-24(27(31)38)34-37(25(17)23(16)29)14-4-8-22-18(10-14)26(30)35-39-22/h3-11H,12H2,1-2H3,(H2,30,35)(H2,31,38)(H,32,33)
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1.40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12676
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...)
Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
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1.60n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50223066
PNG
(CHEMBL250650 | N-[2-({[amino(imino)methyl]amino}ox...)
Show SMILES NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C18H19Cl2F3N6O2/c19-10-1-4-14(27-8-10)18(22,23)9-28-13-3-2-12(20)11(16(13)21)7-15(30)26-5-6-31-29-17(24)25/h1-4,8,28H,5-7,9H2,(H,26,30)(H4,24,25,29)
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1.80n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9690
PNG
(SCH446211 (SCH6) Analog 23 | tert-butyl N-[(2S)-1-...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
Show InChI InChI=1S/C37H53F3N6O8/c1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t21-,22?,24-,25-,26-,28+/m0/s1
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2 -50.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens (Human))
BDBM50368954
PNG
(CHEMBL610377)
Show SMILES NC(=O)c1cncc(c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21?/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Rochester Medical Center

Curated by ChEMBL


Assay Description
Apparent inhibition constant against mammalian liver alcohol dehydrogenase (ADH)


J Med Chem 37: 392-9 (1994)


Article DOI: 10.1021/jm00029a011
BindingDB Entry DOI: 10.7270/Q2RN38H5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50223081
PNG
(CHEMBL250273 | N-[2-(carbamimidamidooxy)ethyl]-2-(...)
Show SMILES NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc3cccnc23)c1F
Show InChI InChI=1S/C22H22ClF3N6O2/c23-16-6-7-17(19(24)14(16)11-18(33)29-9-10-34-32-21(27)28)31-12-22(25,26)15-5-1-3-13-4-2-8-30-20(13)15/h1-8,31H,9-12H2,(H,29,33)(H4,27,28,32)
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2.70n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50223071
PNG
(CHEMBL399868 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
Show InChI InChI=1S/C27H23ClF4N4O/c1-15-16(6-11-24(33)36-15)13-34-25(37)12-19-21(28)8-10-23(26(19)30)35-14-27(31,32)20-7-9-22(29)18-5-3-2-4-17(18)20/h2-11,35H,12-14H2,1H3,(H2,33,36)(H,34,37)
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2.80n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231282
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-[4-(3-dimethyla...)
Show SMILES CN(C)Cc1cnccc1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C29H23F2N7O2/c1-37(2)14-16-13-34-10-9-18(16)15-3-5-19(23(30)11-15)20-6-7-21-26(29(33)39)35-38(27(21)25(20)31)17-4-8-24-22(12-17)28(32)36-40-24/h3-13H,14H2,1-2H3,(H2,32,36)(H2,33,39)
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3n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50223069
PNG
(CHEMBL250461 | N-[2-(carbamimidamidooxy)ethyl]-2-(...)
Show SMILES NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
Show InChI InChI=1S/C23H22ClF4N5O2/c24-17-6-8-19(21(26)15(17)11-20(34)31-9-10-35-33-22(29)30)32-12-23(27,28)16-5-7-18(25)14-4-2-1-3-13(14)16/h1-8,32H,9-12H2,(H,31,34)(H4,29,30,33)
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3.10n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50223078
PNG
(CHEMBL250465 | N-((6-amino-2,4-dimethylpyridin-3-y...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F
Show InChI InChI=1S/C24H24ClF3N4O/c1-14-10-21(29)32-15(2)18(14)12-30-22(33)11-17-19(25)8-9-20(23(17)26)31-13-24(27,28)16-6-4-3-5-7-16/h3-10,31H,11-13H2,1-2H3,(H2,29,32)(H,30,33)
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3.30n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9691
PNG
(SCH446211 (SCH6) | TERT-BUTYL [(1S)-1-({(1R,2S,5S)...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
Show InChI InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1
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3.80 -48.9n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alcohol dehydrogenase


(Homo sapiens (Human))
BDBM50368954
PNG
(CHEMBL610377)
Show SMILES NC(=O)c1cncc(c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21?/m1/s1
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4n/an/an/an/an/an/an/an/a



University of Rochester Medical Center

Curated by ChEMBL


Assay Description
Inhibition constant against mammalian liver alcohol dehydrogenase (ADH)


J Med Chem 37: 392-9 (1994)


Article DOI: 10.1021/jm00029a011
BindingDB Entry DOI: 10.7270/Q2RN38H5
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223985
PNG
(rac-(3R,4S)-1-(2-fluoro-6-methylbenzyl)-N,N-dimeth...)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2ccccc12
Show InChI InChI=1S/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/m1/s1
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4 -47.9n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231275
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-7-fluoro-6-[2-flu...)
Show SMILES CN(c1ccncc1)c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C27H19F2N7O2/c1-35(14-8-10-32-11-9-14)15-2-4-17(21(28)13-15)18-5-6-19-24(27(31)37)33-36(25(19)23(18)29)16-3-7-22-20(12-16)26(30)34-38-22/h2-13H,1H3,(H2,30,34)(H2,31,37)
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4.10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231284
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethyla...)
Show SMILES CN(C)Cc1ncccc1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C29H23F2N7O2/c1-37(2)14-23-17(4-3-11-34-23)15-5-7-18(22(30)12-15)19-8-9-20-26(29(33)39)35-38(27(20)25(19)31)16-6-10-24-21(13-16)28(32)36-40-24/h3-13H,14H2,1-2H3,(H2,32,36)(H2,33,39)
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4.40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50223065
PNG
(CHEMBL250460 | N-[2-(carbamimidamidooxy)ethyl]-2-(...)
Show SMILES NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc3cnccc23)c1F
Show InChI InChI=1S/C22H22ClF3N6O2/c23-17-4-5-18(20(24)15(17)10-19(33)30-8-9-34-32-21(27)28)31-12-22(25,26)16-3-1-2-13-11-29-7-6-14(13)16/h1-7,11,31H,8-10,12H2,(H,30,33)(H4,27,28,32)
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4.70n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231271
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(2-dimethyl...)
Show SMILES CN(C)CCN(c1ccncc1)c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C30H26F2N8O2/c1-38(2)13-14-39(17-9-11-35-12-10-17)18-3-5-20(24(31)16-18)21-6-7-22-27(30(34)41)36-40(28(22)26(21)32)19-4-8-25-23(15-19)29(33)37-42-25/h3-12,15-16H,13-14H2,1-2H3,(H2,33,37)(H2,34,41)
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4.90n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50338539
PNG
(CHEMBL1683640 | Mycophenolic 2-ethyladenosin-5'-yl...)
Show SMILES CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(O)(=O)C(F)(F)P(O)(=O)OCCc4c(O)c5C(=O)OCc5c(C)c4OC)[C@H](O)[C@@H]3O)c2n1
Show InChI InChI=1S/C25H31F2N5O13P2/c1-4-14-30-21(28)16-22(31-14)32(9-29-16)23-19(35)18(34)13(45-23)8-44-47(39,40)25(26,27)46(37,38)43-6-5-11-17(33)15-12(7-42-24(15)36)10(2)20(11)41-3/h9,13,18-19,23,33-35H,4-8H2,1-3H3,(H,37,38)(H,39,40)(H2,28,30,31)/t13-,18-,19-,23-/m0/s1
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5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1 by Spectrophotometry


Bioorg Med Chem 19: 1594-605 (2011)


Article DOI: 10.1016/j.bmc.2011.01.042
BindingDB Entry DOI: 10.7270/Q21G0MKT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231279
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(3-dimethyl...)
Show SMILES CN(C)CCCN(c1ccncc1)c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C31H28F2N8O2/c1-39(2)14-3-15-40(18-10-12-36-13-11-18)19-4-6-21(25(32)17-19)22-7-8-23-28(31(35)42)37-41(29(23)27(22)33)20-5-9-26-24(16-20)30(34)38-43-26/h4-13,16-17H,3,14-15H2,1-2H3,(H2,34,38)(H2,35,42)
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5.20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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6n/an/an/an/an/an/an/an/a



Codon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II isoform); Range is 6-10 nM


J Med Chem 41: 618-22 (1998)


Article DOI: 10.1021/jm970705k
BindingDB Entry DOI: 10.7270/Q20C4WGZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50231283
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-7-fluoro-6-[2-flu...)
Show SMILES NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(ccc12)-c1ccc(cc1F)N1CCCCC1=O
Show InChI InChI=1S/C26H20F2N6O3/c27-19-12-13(33-10-2-1-3-21(33)35)4-6-15(19)16-7-8-17-23(26(30)36)31-34(24(17)22(16)28)14-5-9-20-18(11-14)25(29)32-37-20/h4-9,11-12H,1-3,10H2,(H2,29,32)(H2,30,36)
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6.40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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7n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH2 by Spectrophotometer


Bioorg Med Chem 19: 1594-605 (2011)


Article DOI: 10.1016/j.bmc.2011.01.042
BindingDB Entry DOI: 10.7270/Q21G0MKT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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7 -46.5n/an/an/an/an/a8.025



University of Minnesota at Twin Citiies



Assay Description
Inhibition assays were performed in duplicate using two different concentrations of human IMPDH type 2 (33 and 66 nM) and varying concentrations of i...


J Med Chem 50: 5743-5751 (2007)


Article DOI: 10.1021/jm070568j
BindingDB Entry DOI: 10.7270/Q2RX99CT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM19257
PNG
(Tiazofurin Adenine Dinucleotide (TAD) Analogue, 27...)
Show SMILES NC(=O)c1csc(n1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)nc(N)nc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H26N8O14P2S/c20-14-8-16(26-19(22)25-14)27(4-23-8)18-12(31)10(29)7(40-18)2-38-43(35,36)41-42(33,34)37-1-6-9(28)11(30)13(39-6)17-24-5(3-44-17)15(21)32/h3-4,6-7,9-13,18,28-31H,1-2H2,(H2,21,32)(H,33,34)(H,35,36)(H4,20,22,25,26)/t6-,7-,9-,10-,11-,12-,13-,18-/m1/s1
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7 -46.5n/an/an/an/an/a8.025



University of Minnesota at Twin Citiies



Assay Description
Inhibition assays were performed in duplicate using two different concentrations of human IMPDH type 1 (87 and 155 nM) and varying concentrations of ...


J Med Chem 50: 5743-5751 (2007)


Article DOI: 10.1021/jm070568j
BindingDB Entry DOI: 10.7270/Q2RX99CT
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12287
PNG
(SCH 491762 | tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C
Show InChI InChI=1S/C29H46N4O6/c1-28(2,3)39-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-18-20(29(18,4)5)22(33)25(36)31-19(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18-,19?,20-,21-,22-/m0/s1
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8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231270
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-(2'-dimethylami...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C30H24F2N6O2/c1-37(2)15-17-5-3-4-6-19(17)16-7-9-20(24(31)13-16)21-10-11-22-27(30(34)39)35-38(28(22)26(21)32)18-8-12-25-23(14-18)29(33)36-40-25/h3-14H,15H2,1-2H3,(H2,33,36)(H2,34,39)
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8.10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50223075
PNG
(CHEMBL250463 | N-[2-({[amino(imino)methyl]amino}ox...)
Show SMILES NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)c1F
Show InChI InChI=1S/C18H20ClF3N6O2/c19-12-4-5-13(27-10-18(21,22)14-3-1-2-6-25-14)16(20)11(12)9-15(29)26-7-8-30-28-17(23)24/h1-6,27H,7-10H2,(H,26,29)(H4,23,24,28)
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8.60n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH 2


J Med Chem 50: 6685-91 (2007)


Article DOI: 10.1021/jm070864w
BindingDB Entry DOI: 10.7270/Q2ZK5GCS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9684
PNG
(2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-({1-[({[(...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C38H58N6O9/c1-11-15-25(30(46)33(48)39-19-27(45)41-28(34(49)43(9)10)23-16-13-12-14-17-23)40-32(47)29-24-18-38(7,8)53-26(24)20-44(29)35(50)31(37(4,5)6)42-36(51)52-21-22(2)3/h12-14,16-17,22,24-26,28-29,31H,11,15,18-21H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24-,25?,26-,28-,29-,31+/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9686
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C39H58N6O8/c1-8-15-27(33(47)35(49)40-20-28(46)42-30(36(50)44(6)7)24-16-11-9-12-17-24)41-34(48)32-29-26(39(29,4)5)21-45(32)37(51)31(25-18-13-10-14-19-25)43-38(52)53-22-23(2)3/h9,11-12,16-17,23,25-27,29-32H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27?,29-,30-,31-,32-/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9689
PNG
(SCH446211 (SCH6) Analog 22 | tert-butyl N-[(2S)-1-...)
Show SMILES CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C38H58N6O8/c1-12-13-19-24(29(46)32(48)39-20-25(45)41-27(33(49)43(10)11)22-17-15-14-16-18-22)40-31(47)28-26-23(38(26,8)9)21-44(28)34(50)30(36(2,3)4)42-35(51)52-37(5,6)7/h14-18,23-24,26-28,30H,12-13,19-21H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24?,26-,27-,28-,30+/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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10n/an/an/an/an/an/an/an/a



Pharmasset Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)


J Med Chem 45: 703-12 (2002)


Article DOI: 10.1021/jm0104116
BindingDB Entry DOI: 10.7270/Q29S1RS4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMP dehydrogenase 2


Bioorg Med Chem 16: 7462-9 (2008)


Article DOI: 10.1016/j.bmc.2008.06.003
BindingDB Entry DOI: 10.7270/Q25D8RPD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH2


Bioorg Med Chem 16: 9340-5 (2008)


Article DOI: 10.1016/j.bmc.2008.08.062
BindingDB Entry DOI: 10.7270/Q2K937BH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50223076
PNG
(CHEMBL399662 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F
Show InChI InChI=1S/C23H22ClF3N4O/c1-14-15(7-10-20(28)31-14)12-29-21(32)11-17-18(24)8-9-19(22(17)25)30-13-23(26,27)16-5-3-2-4-6-16/h2-10,30H,11-13H2,1H3,(H2,28,31)(H,29,32)
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10n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM19261
PNG
(Tiazofurin Adenine Dinucleotide (TAD) Analogue, 31...)
Show SMILES NC(=O)c1csc(n1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)nc(nc23)C#C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H25N7O14P2S/c1-2-10-26-17(22)11-19(27-10)28(6-24-11)21-15(32)13(30)9(41-21)4-39-44(36,37)42-43(34,35)38-3-8-12(29)14(31)16(40-8)20-25-7(5-45-20)18(23)33/h1,5-6,8-9,12-16,21,29-32H,3-4H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,26,27)/t8-,9-,12-,13-,14-,15-,16-,21-/m1/s1
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10 -45.7n/an/an/an/an/a8.025



University of Minnesota at Twin Citiies



Assay Description
Inhibition assays were performed in duplicate using two different concentrations of human IMPDH type 1 (87 and 155 nM) and varying concentrations of ...


J Med Chem 50: 5743-5751 (2007)


Article DOI: 10.1021/jm070568j
BindingDB Entry DOI: 10.7270/Q2RX99CT
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50338537
PNG
(CHEMBL1683638 | Tiazofurin-5'-yl-2-ethyladenosin-5...)
Show SMILES CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(O)(=O)C(F)(F)P(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)c4nc(cs4)C(N)=O)[C@H](O)[C@@H]3O)c2n1
Show InChI InChI=1S/C22H29F2N7O13P2S/c1-2-10-29-17(25)11-19(30-10)31(6-27-11)21-15(35)13(33)9(44-21)4-42-46(39,40)22(23,24)45(37,38)41-3-8-12(32)14(34)16(43-8)20-28-7(5-47-20)18(26)36/h5-6,8-9,12-16,21,32-35H,2-4H2,1H3,(H2,26,36)(H,37,38)(H,39,40)(H2,25,29,30)/t8-,9+,12-,13+,14-,15+,16-,21+/m1/s1
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13n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH1 by Spectrophotometry


Bioorg Med Chem 19: 1594-605 (2011)


Article DOI: 10.1016/j.bmc.2011.01.042
BindingDB Entry DOI: 10.7270/Q21G0MKT
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12309
PNG
((1R,5S)-N-[3-amino-1-(cyclopropylmethyl)-2,3-dioxo...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-16(26(14,7)8)17(31)21(34)28-15(11-13-9-10-13)18(32)20(27)33/h13-17,19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t14-,15?,16-,17-,19+/m0/s1
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13n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM19263
PNG
(Tiazofurin Adenine Dinucleotide (TAD) Analogue, 33...)
Show SMILES CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)c4nc(cs4)C(N)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C21H29N7O14P2S/c1-2-10-26-17(22)11-19(27-10)28(6-24-11)21-15(32)13(30)9(41-21)4-39-44(36,37)42-43(34,35)38-3-8-12(29)14(31)16(40-8)20-25-7(5-45-20)18(23)33/h5-6,8-9,12-16,21,29-32H,2-4H2,1H3,(H2,23,33)(H,34,35)(H,36,37)(H2,22,26,27)/t8-,9-,12-,13-,14-,15-,16-,21-/m1/s1
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14 -44.8n/an/an/an/an/a8.025



University of Minnesota at Twin Citiies



Assay Description
Inhibition assays were performed in duplicate using two different concentrations of human IMPDH type 2 (33 and 66 nM) and varying concentrations of i...


J Med Chem 50: 5743-5751 (2007)


Article DOI: 10.1021/jm070568j
BindingDB Entry DOI: 10.7270/Q2RX99CT
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233679
PNG
(CHEMBL399284 | N-[3'-(5-carbamimidoyl-2-methylsulf...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)CCCS(C)(=O)=O)C(N)=N
Show InChI InChI=1S/C24H27N3O5S4/c1-15-7-4-10-18(27-21(28)11-6-12-35(3,29)30)22(15)16-8-5-9-17(13-16)36(31,32)20-14-19(23(25)26)34-24(20)33-2/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H3,25,26)(H,27,28)
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14n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50338536
PNG
(CHEMBL1683637 | [({[(2S,3R,4S,5S)-5-(6-amino-2-eth...)
Show SMILES CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)c4nc(cs4)C(N)=O)[C@H](O)[C@@H]3O)c2n1
Show InChI InChI=1S/C21H29N7O14P2S/c1-2-10-26-17(22)11-19(27-10)28(6-24-11)21-15(32)13(30)9(41-21)4-39-44(36,37)42-43(34,35)38-3-8-12(29)14(31)16(40-8)20-25-7(5-45-20)18(23)33/h5-6,8-9,12-16,21,29-32H,2-4H2,1H3,(H2,23,33)(H,34,35)(H,36,37)(H2,22,26,27)/t8-,9+,12-,13+,14-,15+,16-,21+/m1/s1
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14n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH2 by Spectrophotometer


Bioorg Med Chem 19: 1594-605 (2011)


Article DOI: 10.1016/j.bmc.2011.01.042
BindingDB Entry DOI: 10.7270/Q21G0MKT
More data for this
Ligand-Target Pair
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