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Compile Data Set for Download or QSAR

Found 2394 hits from Bristol-Myers Squibb   
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 XI


(Homo sapiens (human))
BDBM50096792
PNG
(CHEMBL3580759)
Show SMILES CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1)c1nc(c(Cl)[nH]1)-c1ccc2[nH]c(=O)cc(O)c2c1
Show InChI InChI=1S/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM19023
PNG
(1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-y...)
Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O
Show InChI InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
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0.0800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 20: 1373-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.011
BindingDB Entry DOI: 10.7270/Q2FQ9WQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50324510
PNG
(1-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl...)
Show SMILES Cc1cccc(CNCC(=O)c2cn3c(c(CN)c(C)nc3n2)-c2ccc(Cl)cc2Cl)n1
Show InChI InChI=1S/C23H22Cl2N6O/c1-13-4-3-5-16(28-13)10-27-11-21(32)20-12-31-22(17-7-6-15(24)8-19(17)25)18(9-26)14(2)29-23(31)30-20/h3-8,12,27H,9-11,26H2,1-2H3
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0.0860n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP8


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50096792
PNG
(CHEMBL3580759)
Show SMILES CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1)c1nc(c(Cl)[nH]1)-c1ccc2[nH]c(=O)cc(O)c2c1
Show InChI InChI=1S/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis at 37 degC by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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0.150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 20: 1373-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.011
BindingDB Entry DOI: 10.7270/Q2FQ9WQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (human))
BDBM50096843
PNG
(CHEMBL3580754)
Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H22Cl2N8O3/c31-20-8-10-24(40-16-33-38-39-40)18(13-20)7-11-26(42)35-23(12-17-4-2-1-3-5-17)30-36-28(29(32)37-30)19-6-9-22-21(14-19)25(41)15-27(43)34-22/h1-11,13-16,23H,12H2,(H,35,42)(H,36,37)(H2,34,41,43)/b11-7+/t23-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50324512
PNG
(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)NCCc1ccccn1
Show InChI InChI=1S/C22H20Cl2N6O/c1-13-17(11-25)20(16-6-5-14(23)10-18(16)24)30-12-19(29-22(30)28-13)21(31)27-9-7-15-4-2-3-8-26-15/h2-6,8,10,12H,7,9,11,25H2,1H3,(H,27,31)
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0.190n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP9


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(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



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 20: 1373-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.011
BindingDB Entry DOI: 10.7270/Q2FQ9WQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (human))
BDBM50448583
PNG
(CHEMBL3127491)
Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50324523
PNG
(CHEMBL1215018 | N-((3S)-1-(6-(aminomethyl)-5-(2,4-...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)N1CC[C@@H](C1)NS(C)(=O)=O
Show InChI InChI=1S/C20H22Cl2N6O3S/c1-11-15(8-23)18(14-4-3-12(21)7-16(14)22)28-10-17(25-20(28)24-11)19(29)27-6-5-13(9-27)26-32(2,30)31/h3-4,7,10,13,26H,5-6,8-9,23H2,1-2H3/t13-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50205841
PNG
(CHEMBL3898956)
Show SMILES C[C@@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc(OCC(F)F)c1c3)c2)S(=O)(=O)C1CC1
Show InChI InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC


ACS Med Chem Lett 8: 67-72 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50307102
PNG
(7-oxo-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-y...)
Show SMILES NC(=O)c1nn(c2c1CCN(C2=O)c1ccc(cc1)-c1ccccc1CN1CCCC1)-c1cccc(c1)-c1n[nH]c(=O)[nH]1
Show InChI InChI=1S/C32H30N8O3/c33-29(41)27-26-14-17-39(23-12-10-20(11-13-23)25-9-2-1-6-22(25)19-38-15-3-4-16-38)31(42)28(26)40(37-27)24-8-5-7-21(18-24)30-34-32(43)36-35-30/h1-2,5-13,18H,3-4,14-17,19H2,(H2,33,41)(H2,34,35,36,43)
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0.25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 20: 1373-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.011
BindingDB Entry DOI: 10.7270/Q2FQ9WQG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50324512
PNG
(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)NCCc1ccccn1
Show InChI InChI=1S/C22H20Cl2N6O/c1-13-17(11-25)20(16-6-5-14(23)10-18(16)24)30-12-19(29-22(30)28-13)21(31)27-9-7-15-4-2-3-8-26-15/h2-6,8,10,12H,7,9,11,25H2,1H3,(H,27,31)
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0.270n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP8


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50324510
PNG
(1-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl...)
Show SMILES Cc1cccc(CNCC(=O)c2cn3c(c(CN)c(C)nc3n2)-c2ccc(Cl)cc2Cl)n1
Show InChI InChI=1S/C23H22Cl2N6O/c1-13-4-3-5-16(28-13)10-27-11-21(32)20-12-31-22(17-7-6-15(24)8-19(17)25)18(9-26)14(2)29-23(31)30-20/h3-8,12,27H,9-11,26H2,1-2H3
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0.280n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP9


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032873
PNG
(CHEMBL3355684)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H30FN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50324525
PNG
(6-(aminomethyl)-5-(2,4-dichlorophenyl)-N,7-dimethy...)
Show SMILES CN(CCS(C)(=O)=O)C(=O)c1cn2c(c(CN)c(C)nc2n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H21Cl2N5O3S/c1-11-14(9-22)17(13-5-4-12(20)8-15(13)21)26-10-16(24-19(26)23-11)18(27)25(2)6-7-30(3,28)29/h4-5,8,10H,6-7,9,22H2,1-3H3
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50442192
PNG
(CHEMBL2441845)
Show SMILES Cc1[nH]c2cn(CCC(O)=O)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H17Cl2N3O3/c1-9-12(7-21)16(11-3-2-10(19)6-13(11)20)17-14(22-9)8-23(18(17)26)5-4-15(24)25/h2-3,6,8,22H,4-5,7,21H2,1H3,(H,24,25)
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of DPP9 (unknown origin)


J Med Chem 56: 7343-57 (2013)


Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032874
PNG
(CHEMBL3355683)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50324511
PNG
(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)NCCc1cccnc1
Show InChI InChI=1S/C22H20Cl2N6O/c1-13-17(10-25)20(16-5-4-15(23)9-18(16)24)30-12-19(29-22(30)28-13)21(31)27-8-6-14-3-2-7-26-11-14/h2-5,7,9,11-12H,6,8,10,25H2,1H3,(H,27,31)
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP9


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50096838
PNG
(CHEMBL3580758)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](CC(=O)N1CCS(=O)(=O)CC1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H27Cl2N9O6S/c1-45-28(42)32-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-46(43,44)13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-36-37-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,42)(H,33,40)(H,34,35)/b9-4+/t21-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against to human cannabinoid receptor 2 in chinese hamster ovary cells


J Med Chem 46: 2110-6 (2003)


Article DOI: 10.1021/jm020329q
BindingDB Entry DOI: 10.7270/Q2J67HPG
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50096844
PNG
(CHEMBL3580753)
Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)CCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H24Cl2N8O3/c31-20-8-10-24(40-16-33-38-39-40)18(13-20)7-11-26(42)35-23(12-17-4-2-1-3-5-17)30-36-28(29(32)37-30)19-6-9-22-21(14-19)25(41)15-27(43)34-22/h1-6,8-10,13-16,23H,7,11-12H2,(H,35,42)(H,36,37)(H2,34,41,43)/t23-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50096839
PNG
(CHEMBL3580757)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](CC(=O)N1CCN(C)CC1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H30Cl2N10O4/c1-39-11-13-40(14-12-39)25(43)16-22(28-35-26(27(31)36-28)18-3-7-21(8-4-18)33-29(44)45-2)34-24(42)10-5-19-15-20(30)6-9-23(19)41-17-32-37-38-41/h3-10,15,17,22H,11-14,16H2,1-2H3,(H,33,44)(H,34,42)(H,35,36)/b10-5+/t22-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50324500
PNG
(1-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl...)
Show SMILES CN(Cc1cccnc1)C(=O)c1cn2c(c(CN)c(C)nc2n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H20Cl2N6O/c1-13-17(9-25)20(16-6-5-15(23)8-18(16)24)30-12-19(28-22(30)27-13)21(31)29(2)11-14-4-3-7-26-10-14/h3-8,10,12H,9,11,25H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP8


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50307100
PNG
(1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHEN...)
Show SMILES FC(F)(F)c1nn(c2c1CCN(C2=O)c1ccc(cc1)-c1ccccc1CN1CCCC1)-c1cccc(c1)-c1n[nH]c(=O)[nH]1
Show InChI InChI=1S/C32H28F3N7O2/c33-32(34,35)28-26-14-17-41(23-12-10-20(11-13-23)25-9-2-1-6-22(25)19-40-15-3-4-16-40)30(43)27(26)42(39-28)24-8-5-7-21(18-24)29-36-31(44)38-37-29/h1-2,5-13,18H,3-4,14-17,19H2,(H2,36,37,38,44)
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 20: 1373-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.011
BindingDB Entry DOI: 10.7270/Q2FQ9WQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50324514
PNG
((+)-Ethyl 6-(aminomethyl)-5-(2,4-dichlorophenyl)-7...)
Show SMILES CCOC(=O)c1cn2c(c(CN)c(C)nc2n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C17H16Cl2N4O2/c1-3-25-16(24)14-8-23-15(11-5-4-10(18)6-13(11)19)12(7-20)9(2)21-17(23)22-14/h4-6,8H,3,7,20H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50324524
PNG
((6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylim...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C20H22Cl2N6O3S/c1-12-15(10-23)18(14-4-3-13(21)9-16(14)22)28-11-17(25-20(28)24-12)19(29)26-5-7-27(8-6-26)32(2,30)31/h3-4,9,11H,5-8,10,23H2,1-2H3
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0.420n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP8


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50376456
PNG
(CHEMBL262592)
Show SMILES CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(c4)N4CCOCC4)ccc3C)c2c1C
Show InChI InChI=1S/C28H30FN7O3/c1-4-30-28(38)23-15-36-25(18(23)3)26(31-16-32-36)34-24-14-21(6-5-17(24)2)33-27(37)19-11-20(29)13-22(12-19)35-7-9-39-10-8-35/h5-6,11-16H,4,7-10H2,1-3H3,(H,30,38)(H,33,37)(H,31,32,34)
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0.420n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50376433
PNG
(CHEMBL258895)
Show SMILES C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N4CCOCC4)ccc3C)c2c1C)c1ccccc1
Show InChI InChI=1S/C33H34N8O3/c1-21-9-10-26(38-32(42)25-11-12-34-29(17-25)40-13-15-44-16-14-40)18-28(21)39-31-30-22(2)27(19-41(30)36-20-35-31)33(43)37-23(3)24-7-5-4-6-8-24/h4-12,17-20,23H,13-16H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t23-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50376434
PNG
(CHEMBL408150)
Show SMILES C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(c4)N4CCOCC4)ccc3C)c2c1C)c1ccccc1
Show InChI InChI=1S/C34H35N7O3/c1-22-12-13-27(38-33(42)26-10-7-11-28(18-26)40-14-16-44-17-15-40)19-30(22)39-32-31-23(2)29(20-41(31)36-21-35-32)34(43)37-24(3)25-8-5-4-6-9-25/h4-13,18-21,24H,14-17H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t24-/m0/s1
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0.460n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50442198
PNG
(CHEMBL2441839)
Show SMILES Cc1[nH]c2cn(C[C@@H]3CCCO3)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H21Cl2N3O2/c1-11-15(8-23)18(14-5-4-12(21)7-16(14)22)19-17(24-11)10-25(20(19)26)9-13-3-2-6-27-13/h4-5,7,10,13,24H,2-3,6,8-9,23H2,1H3/t13-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of DPP9 (unknown origin)


J Med Chem 56: 7343-57 (2013)


Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50096845
PNG
(CHEMBL3580752)
Show SMILES Cc1ccc(c(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(Cl)[nH]2)-c2ccc3[nH]c(=O)cc(O)c3c2)c1)-n1cnnn1
Show InChI InChI=1S/C31H27ClN8O3/c1-18-7-11-25(40-17-33-38-39-40)20(13-18)9-12-27(42)35-24(14-19-5-3-2-4-6-19)31-36-29(30(32)37-31)21-8-10-23-22(15-21)26(41)16-28(43)34-23/h2-8,10-11,13,15-17,24H,9,12,14H2,1H3,(H,35,42)(H,36,37)(H2,34,41,43)/t24-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50307093
PNG
(CHEMBL591955 | N-(3-fluoro-2'-(methylsulfonyl)biph...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)-c2n[nH]c(=O)[nH]2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C26H18F4N6O4S/c1-41(39,40)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)31-24(37)20-13-22(26(28,29)30)35-36(20)16-6-4-5-15(11-16)23-32-25(38)34-33-23/h2-13H,1H3,(H,31,37)(H2,32,33,34,38)
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 20: 1373-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.011
BindingDB Entry DOI: 10.7270/Q2FQ9WQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50324524
PNG
((6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylim...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C20H22Cl2N6O3S/c1-12-15(10-23)18(14-4-3-13(21)9-16(14)22)28-11-17(25-20(28)24-12)19(29)26-5-7-27(8-6-26)32(2,30)31/h3-4,9,11H,5-8,10,23H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50376435
PNG
(CHEMBL261845)
Show SMILES C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(c4)N4CCOCC4)ccc3C)c2c1C)c1ccccc1
Show InChI InChI=1S/C34H34FN7O3/c1-21-9-10-27(39-33(43)25-15-26(35)17-28(16-25)41-11-13-45-14-12-41)18-30(21)40-32-31-22(2)29(19-42(31)37-20-36-32)34(44)38-23(3)24-7-5-4-6-8-24/h4-10,15-20,23H,11-14H2,1-3H3,(H,38,44)(H,39,43)(H,36,37,40)/t23-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50324504
PNG
(6-(aminomethyl)-5-(2,4-dichlorophenyl)-N,7-dimethy...)
Show SMILES CN(CCc1ccccn1)C(=O)c1cn2c(c(CN)c(C)nc2n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H22Cl2N6O/c1-14-18(12-26)21(17-7-6-15(24)11-19(17)25)31-13-20(29-23(31)28-14)22(32)30(2)10-8-16-5-3-4-9-27-16/h3-7,9,11,13H,8,10,12,26H2,1-2H3
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0.550n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP9


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50324513
PNG
(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)NCCc1ccncc1
Show InChI InChI=1S/C22H20Cl2N6O/c1-13-17(11-25)20(16-3-2-15(23)10-18(16)24)30-12-19(29-22(30)28-13)21(31)27-9-6-14-4-7-26-8-5-14/h2-5,7-8,10,12H,6,9,11,25H2,1H3,(H,27,31)
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0.580n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP8


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50324500
PNG
(1-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl...)
Show SMILES CN(Cc1cccnc1)C(=O)c1cn2c(c(CN)c(C)nc2n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H20Cl2N6O/c1-13-17(9-25)20(16-6-5-15(23)8-18(16)24)30-12-19(28-22(30)27-13)21(31)29(2)11-14-4-3-7-26-10-14/h3-8,10,12H,9,11,25H2,1-2H3
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP9


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50324497
PNG
((6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylim...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)N1COCC1(C)C
Show InChI InChI=1S/C20H21Cl2N5O2/c1-11-14(7-23)17(13-5-4-12(21)6-15(13)22)26-8-16(25-19(26)24-11)18(28)27-10-29-9-20(27,2)3/h4-6,8H,7,9-10,23H2,1-3H3
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50096840
PNG
(CHEMBL3580756)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](CC(=O)N1CCN(CC1)C(C)=O)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H30Cl2N10O5/c1-18(43)40-11-13-41(14-12-40)26(45)16-23(29-36-27(28(32)37-29)19-3-7-22(8-4-19)34-30(46)47-2)35-25(44)10-5-20-15-21(31)6-9-24(20)42-17-33-38-39-42/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,34,46)(H,35,44)(H,36,37)/b10-5+/t23-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50324511
PNG
(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)NCCc1cccnc1
Show InChI InChI=1S/C22H20Cl2N6O/c1-13-17(10-25)20(16-5-4-15(23)9-18(16)24)30-12-19(29-22(30)28-13)21(31)27-8-6-14-3-2-7-26-11-14/h2-5,7,9,11-12H,6,8,10,25H2,1H3,(H,27,31)
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP8


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50324508
PNG
(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)Nc1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C23H17Cl2N7OS/c1-12-16(8-26)20(15-5-4-14(24)7-17(15)25)32-10-18(29-22(32)28-12)21(33)31-23-30-19(11-34-23)13-3-2-6-27-9-13/h2-7,9-11H,8,26H2,1H3,(H,30,31,33)
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0.650n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP8


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50324514
PNG
((+)-Ethyl 6-(aminomethyl)-5-(2,4-dichlorophenyl)-7...)
Show SMILES CCOC(=O)c1cn2c(c(CN)c(C)nc2n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C17H16Cl2N4O2/c1-3-25-16(24)14-8-23-15(11-5-4-10(18)6-13(11)19)12(7-20)9(2)21-17(23)22-14/h4-6,8H,3,7,20H2,1-2H3
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50096842
PNG
(CHEMBL3580755)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](CC(=O)N1CCOCC1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H27Cl2N9O5/c1-43-28(42)32-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-44-13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-36-37-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,42)(H,33,40)(H,34,35)/b9-4+/t21-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50324494
PNG
(6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1,3-dime...)
Show SMILES Cc1cc(NC(=O)c2cn3c(c(CN)c(C)nc3n2)-c2ccc(Cl)cc2Cl)n(C)n1
Show InChI InChI=1S/C20H19Cl2N7O/c1-10-6-17(28(3)27-10)26-19(30)16-9-29-18(13-5-4-12(21)7-15(13)22)14(8-23)11(2)24-20(29)25-16/h4-7,9H,8,23H2,1-3H3,(H,26,30)
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP8


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50324504
PNG
(6-(aminomethyl)-5-(2,4-dichlorophenyl)-N,7-dimethy...)
Show SMILES CN(CCc1ccccn1)C(=O)c1cn2c(c(CN)c(C)nc2n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H22Cl2N6O/c1-14-18(12-26)21(17-7-6-15(24)11-19(17)25)31-13-20(29-23(31)28-14)22(32)30(2)10-8-16-5-3-4-9-27-16/h3-7,9,11,13H,8,10,12,26H2,1-2H3
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50442191
PNG
(CHEMBL2441846)
Show SMILES CCN(CC)C(=O)Cn1cc2[nH]c(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2c1=O
Show InChI InChI=1S/C21H24Cl2N4O2/c1-4-26(5-2)18(28)11-27-10-17-20(21(27)29)19(15(9-24)12(3)25-17)14-7-6-13(22)8-16(14)23/h6-8,10,25H,4-5,9,11,24H2,1-3H3
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of DPP8 (unknown origin)


J Med Chem 56: 7343-57 (2013)


Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50442183
PNG
(CHEMBL2441955)
Show SMILES Cc1[nH]c2cn(CC(=O)N3CCCCC3)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H24Cl2N4O2/c1-13-16(10-25)20(15-6-5-14(23)9-17(15)24)21-18(26-13)11-28(22(21)30)12-19(29)27-7-3-2-4-8-27/h5-6,9,11,26H,2-4,7-8,10,12,25H2,1H3
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of DPP9 (unknown origin)


J Med Chem 56: 7343-57 (2013)


Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032874
PNG
(CHEMBL3355683)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis at 37 degC by spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50324524
PNG
((6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylim...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C20H22Cl2N6O3S/c1-12-15(10-23)18(14-4-3-13(21)9-16(14)22)28-11-17(25-20(28)24-12)19(29)26-5-7-27(8-6-26)32(2,30)31/h3-4,9,11H,5-8,10,23H2,1-2H3
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0.830n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human DPP9


J Med Chem 53: 5620-8 (2010)


Article DOI: 10.1021/jm100634a
BindingDB Entry DOI: 10.7270/Q2S182PX
More data for this
Ligand-Target Pair
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