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Compile Data Set for Download or QSAR

Found 758 hits from Bristol-Myers Squibb Co.   
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 X/antithrombin III


(Homo sapiens (human))
BDBM50097626
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-tetrazole-5-carboxyl...)
Show SMILES NC(=N)c1cccc(c1)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H18N8O3S/c22-19(23)14-4-3-5-16(12-14)29-20(26-27-28-29)21(30)25-15-10-8-13(9-11-15)17-6-1-2-7-18(17)33(24,31)32/h1-12H,(H3,22,23)(H,25,30)(H2,24,31,32)
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0.0370n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)
BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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0.110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against Rabbit factor Xa was determined


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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0.110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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0.170n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123033
PNG
(1-(3-Amino-benzo[d]isoxazol-5-yl)-1H-tetrazole-5-c...)
Show SMILES Nc1noc2ccc(cc12)-n1nnnc1C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H15FN8O4S/c22-15-9-11(13-3-1-2-4-18(13)35(24,32)33)5-7-16(15)25-21(31)20-26-28-29-30(20)12-6-8-17-14(10-12)19(23)27-34-17/h1-10H,(H2,23,27)(H,25,31)(H2,24,32,33)
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0.350n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123037
PNG
(1-(3-Amino-benzo[d]isoxazol-5-yl)-1H-tetrazole-5-c...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3onc(N)c3c2)c(F)c1
Show InChI InChI=1S/C22H16FN7O4S/c1-35(32,33)19-5-3-2-4-14(19)12-6-8-17(16(23)10-12)25-22(31)21-26-28-29-30(21)13-7-9-18-15(11-13)20(24)27-34-18/h2-11H,1H3,(H2,24,27)(H,25,31)
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0.390n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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0.730n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-725519 from human CB1 receptor expressed in CHO cells after 90 mins by scintillation counting


Bioorg Med Chem Lett 21: 6856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.016
BindingDB Entry DOI: 10.7270/Q2WS8TN3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123038
PNG
(1-(3-Amino-benzo[d]isoxazol-5-yl)-1H-tetrazole-5-c...)
Show SMILES Nc1noc2ccc(cc12)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H16N8O4S/c22-19-16-11-14(9-10-17(16)33-26-19)29-20(25-27-28-29)21(30)24-13-7-5-12(6-8-13)15-3-1-2-4-18(15)34(23,31)32/h1-11H,(H2,22,26)(H,24,30)(H2,23,31,32)
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0.980n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125240
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(thiophene-3-sulfon...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2ccsc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C26H23ClN6O6S3/c27-20-7-5-16(11-21(20)28)22-12-26(39-33-22,15-31-42(37,38)18-9-10-40-14-18)25(34)32-24-8-6-17(13-30-24)19-3-1-2-4-23(19)41(29,35)36/h1-11,13-14,31H,12,15,28H2,(H2,29,35,36)(H,30,32,34)
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123035
PNG
(1-(3-Amino-4-chloro-phenyl)-1H-tetrazole-5-carboxy...)
Show SMILES Nc1cc(ccc1Cl)-n1nnnc1C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C20H15ClFN7O3S/c21-14-7-6-12(10-16(14)23)29-19(26-27-28-29)20(30)25-17-8-5-11(9-15(17)22)13-3-1-2-4-18(13)33(24,31)32/h1-10H,23H2,(H,25,30)(H2,24,31,32)
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169541
PNG
(CHEMBL3805542)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C24H27N7O3/c1-2-3-13-34-24(32)30-11-9-29(10-12-30)18-7-4-6-17(15-18)19-16-21-27-22(20-8-5-14-33-20)28-31(21)23(25)26-19/h4-8,14-16H,2-3,9-13H2,1H3,(H2,25,26)
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1.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125245
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(benzenesulfonylamin...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2ccccc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C28H25ClN6O6S2/c29-22-12-10-18(14-23(22)30)24-15-28(41-35-24,17-33-43(39,40)20-6-2-1-3-7-20)27(36)34-26-13-11-19(16-32-26)21-8-4-5-9-25(21)42(31,37)38/h1-14,16,33H,15,17,30H2,(H2,31,37,38)(H,32,34,36)
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1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM86192
PNG
(CAS_197801-88-0 | CHEMBL2165203 | SN003)
Show SMILES CCC(COC)n1nnc2c(Nc3ccc(OC)cc3C)nc(C)cc12
Show InChI InChI=1S/C19H25N5O2/c1-6-14(11-25-4)24-17-10-13(3)20-19(18(17)22-23-24)21-16-8-7-15(26-5)9-12(16)2/h7-10,14H,6,11H2,1-5H3,(H,20,21)
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1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to CRFR1 by autoradiography


Bioorg Med Chem Lett 22: 6651-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.112
BindingDB Entry DOI: 10.7270/Q20C4WWB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50152162
PNG
(CHEMBL188844 | CHEMBL2165204 | [3-(6-Dimethylamino...)
Show SMILES CCCN(CCC)c1cc(C)nc2c(c(C)nn12)-c1ccc(nc1)N(C)C
Show InChI InChI=1S/C21H30N6/c1-7-11-26(12-8-2)19-13-15(3)23-21-20(16(4)24-27(19)21)17-9-10-18(22-14-17)25(5)6/h9-10,13-14H,7-8,11-12H2,1-6H3
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1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to CRFR1 by autoradiography


Bioorg Med Chem Lett 22: 6651-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.112
BindingDB Entry DOI: 10.7270/Q20C4WWB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50395823
PNG
(CHEMBL2165205)
Show SMILES COCCN(CCOC)Cc1cc(C)nc2c(c(C)nn12)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H26Cl2N4O2/c1-14-11-17(13-26(7-9-28-3)8-10-29-4)27-21(24-14)20(15(2)25-27)18-6-5-16(22)12-19(18)23/h5-6,11-12H,7-10,13H2,1-4H3
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1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to CRFR1 by autoradiography


Bioorg Med Chem Lett 22: 6651-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.112
BindingDB Entry DOI: 10.7270/Q20C4WWB
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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1.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50395822
PNG
(CHEMBL1762817)
Show SMILES COCCN(CCOC)c1nc(C)nc2c(c(C)nn12)-c1ccc(Br)cc1Cl
Show InChI InChI=1S/C19H23BrClN5O2/c1-12-17(15-6-5-14(20)11-16(15)21)18-22-13(2)23-19(26(18)24-12)25(7-9-27-3)8-10-28-4/h5-6,11H,7-10H2,1-4H3
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to CRFR1 by autoradiography


Bioorg Med Chem Lett 22: 6651-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.112
BindingDB Entry DOI: 10.7270/Q20C4WWB
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125241
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(phenylmethanesulfon...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)Cc2ccccc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C29H27ClN6O6S2/c30-23-12-10-20(14-24(23)31)25-15-29(42-36-25,18-34-43(38,39)17-19-6-2-1-3-7-19)28(37)35-27-13-11-21(16-33-27)22-8-4-5-9-26(22)44(32,40)41/h1-14,16,34H,15,17-18,31H2,(H2,32,40,41)(H,33,35,37)
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2.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)
BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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2.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against Rabbit factor Xa was determined


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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2.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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2.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against Rabbit factor Xa was determined


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123039
PNG
(1-(3-Amino-benzo[d]isoxazol-5-yl)-1H-tetrazole-5-c...)
Show SMILES Nc1noc2ccc(cc12)-n1nnnc1C(=O)Nc1ccc(cc1F)C(=O)N1CCCC1
Show InChI InChI=1S/C20H17FN8O3/c21-14-9-11(20(31)28-7-1-2-8-28)3-5-15(14)23-19(30)18-24-26-27-29(18)12-4-6-16-13(10-12)17(22)25-32-16/h3-6,9-10H,1-2,7-8H2,(H2,22,25)(H,23,30)
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2.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125250
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(pyridine-3-sulfony...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2cccnc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C27H24ClN7O6S2/c28-21-9-7-17(12-22(21)29)23-13-27(41-35-23,16-33-43(39,40)19-4-3-11-31-15-19)26(36)34-25-10-8-18(14-32-25)20-5-1-2-6-24(20)42(30,37)38/h1-12,14-15,33H,13,16,29H2,(H2,30,37,38)(H,32,34,36)
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123043
PNG
(1-(3-Amino-4-chloro-phenyl)-1H-tetrazole-5-carboxy...)
Show SMILES Nc1cc(ccc1Cl)-n1nnnc1C(=O)Nc1ccc(cc1F)C(=O)N1CCCC1
Show InChI InChI=1S/C19H17ClFN7O2/c20-13-5-4-12(10-15(13)22)28-17(24-25-26-28)18(29)23-16-6-3-11(9-14(16)21)19(30)27-7-1-2-8-27/h3-6,9-10H,1-2,7-8,22H2,(H,23,29)
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123041
PNG
(1-(3-Amino-4-chloro-phenyl)-1H-tetrazole-5-carboxy...)
Show SMILES Nc1cc(ccc1Cl)-n1nnnc1C(=O)Nc1ccc(cc1Cl)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C20H15Cl2N7O3S/c21-14-7-6-12(10-16(14)23)29-19(26-27-28-29)20(30)25-17-8-5-11(9-15(17)22)13-3-1-2-4-18(13)33(24,31)32/h1-10H,23H2,(H,25,30)(H2,24,31,32)
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3.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125236
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(2,2,2-trifluoro-et...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)CC(F)(F)F)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H22ClF3N6O6S2/c25-17-7-5-14(9-18(17)29)19-10-23(40-34-19,12-32-41(36,37)13-24(26,27)28)22(35)33-21-8-6-15(11-31-21)16-3-1-2-4-20(16)42(30,38)39/h1-9,11,32H,10,12-13,29H2,(H2,30,38,39)(H,31,33,35)
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3.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125246
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(propane-1-sulfonyl...)
Show SMILES CCCS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C25H27ClN6O6S2/c1-2-11-39(34,35)30-15-25(13-21(32-38-25)16-7-9-19(26)20(27)12-16)24(33)31-23-10-8-17(14-29-23)18-5-3-4-6-22(18)40(28,36)37/h3-10,12,14,30H,2,11,13,15,27H2,1H3,(H2,28,36,37)(H,29,31,33)
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3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125251
PNG
(3-(3-Amino-benzo[d]isoxazol-5-yl)-5-(methanesulfon...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc2onc(N)c2c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H23N7O7S2/c1-39(33,34)28-13-24(11-18(30-38-24)14-6-8-19-17(10-14)22(25)31-37-19)23(32)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)40(26,35)36/h2-10,12,28H,11,13H2,1H3,(H2,25,31)(H2,26,35,36)(H,27,29,32)
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4.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)
BDBM50125243
PNG
(3-(3-Amino-4-chloro-phenyl)-5-ureidomethyl-4,5-dih...)
Show SMILES NC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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4.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against Rabbit factor Xa was determined


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123036
PNG
(1-(3-Amino-4-chloro-phenyl)-1H-tetrazole-5-carboxy...)
Show SMILES Nc1cc(ccc1Cl)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C20H16ClN7O3S/c21-16-10-9-14(11-17(16)22)28-19(25-26-27-28)20(29)24-13-7-5-12(6-8-13)15-3-1-2-4-18(15)32(23,30)31/h1-11H,22H2,(H,24,29)(H2,23,30,31)
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5.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125254
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(aminosulfonylamino-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(N)(=O)=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C22H22ClN7O6S2/c23-16-7-5-13(9-17(16)24)18-10-22(36-30-18,12-28-38(26,34)35)21(31)29-20-8-6-14(11-27-20)15-3-1-2-4-19(15)37(25,32)33/h1-9,11,28H,10,12,24H2,(H2,25,32,33)(H2,26,34,35)(H,27,29,31)
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5.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50097626
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-tetrazole-5-carboxyl...)
Show SMILES NC(=N)c1cccc(c1)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H18N8O3S/c22-19(23)14-4-3-5-16(12-14)29-20(26-27-28-29)21(30)25-15-10-8-13(9-11-15)17-6-1-2-7-18(17)33(24,31)32/h1-12H,(H3,22,23)(H,25,30)(H2,24,31,32)
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6.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin using human purified enzymes


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125237
PNG
(3-(3-Amino-4-chloro-phenyl)-5-tetrazol-1-ylmethyl-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)
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7.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha4-beta2 nicotinic receptor was determined in rat brain membrane using [3H]cytisine as radioligand


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50079247
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methyl-4,5-dihydro-is...)
Show SMILES CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H23N5O4S/c1-24(14-20(29-33-24)16-5-4-6-17(13-16)22(25)26)23(30)28-18-11-9-15(10-12-18)19-7-2-3-8-21(19)34(27,31)32/h2-13H,14H2,1H3,(H3,25,26)(H,28,30)(H2,27,31,32)
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7.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50079259
PNG
(3-(3-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazole-5...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(C1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H21N5O4S/c24-22(25)16-5-3-4-15(12-16)19-13-20(32-28-19)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-21(18)33(26,30)31/h1-12,20H,13H2,(H3,24,25)(H,27,29)(H2,26,30,31)
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7.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity against the Factor Xa (FXa)


Bioorg Med Chem Lett 13: 1795-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00130-6
BindingDB Entry DOI: 10.7270/Q2N29WBV
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123040
PNG
(1-(3-Amino-4-chloro-phenyl)-1H-tetrazole-5-carboxy...)
Show SMILES Nc1cc(ccc1Cl)-n1nnnc1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C19H15ClN8O3S/c20-14-7-6-12(9-15(14)21)28-18(25-26-27-28)19(29)24-17-8-5-11(10-23-17)13-3-1-2-4-16(13)32(22,30)31/h1-10H,21H2,(H2,22,30,31)(H,23,24,29)
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8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123034
PNG
(1-(4-Methoxy-phenyl)-1H-tetrazole-5-carboxylic aci...)
Show SMILES COc1ccc(cc1)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H18N6O4S/c1-31-17-12-10-16(11-13-17)27-20(24-25-26-27)21(28)23-15-8-6-14(7-9-15)18-4-2-3-5-19(18)32(22,29)30/h2-13H,1H3,(H,23,28)(H2,22,29,30)
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8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125237
PNG
(3-(3-Amino-4-chloro-phenyl)-5-tetrazol-1-ylmethyl-...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha4-beta2 nicotinic receptor was determined in rat brain membrane using [3H]cytisine as radioligand


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125238
PNG
(5-(Methanesulfonylamino-methyl)-3-(4-methoxy-pheny...)
Show SMILES COc1ccc(cc1)C1=NOC(CNS(C)(=O)=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H25N5O7S2/c1-35-18-10-7-16(8-11-18)20-13-24(36-29-20,15-27-37(2,31)32)23(30)28-22-12-9-17(14-26-22)19-5-3-4-6-21(19)38(25,33)34/h3-12,14,27H,13,15H2,1-2H3,(H2,25,33,34)(H,26,28,30)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125248
PNG
(5-(Acetylamino-methyl)-3-(3-amino-4-chloro-phenyl)...)
Show SMILES CC(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H23ClN6O5S/c1-14(32)29-13-24(11-20(31-36-24)15-6-8-18(25)19(26)10-15)23(33)30-22-9-7-16(12-28-22)17-4-2-3-5-21(17)37(27,34)35/h2-10,12H,11,13,26H2,1H3,(H,29,32)(H2,27,34,35)(H,28,30,33)
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174392
PNG
(US9688669, Example 124)
Show SMILES FC1(F)CC(C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(Cl)c1Cl
Show InChI InChI=1S/C20H14Cl2F2N2O2/c21-15-3-1-2-14(16(15)22)18-17(26-19(27)28-18)13-6-11(9-25-10-13)4-5-12-7-20(23,24)8-12/h1-3,6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/m1/s1
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123042
PNG
(1-(3-Aminomethyl-phenyl)-1H-tetrazole-5-carboxylic...)
Show SMILES NCc1cccc(c1)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H19N7O3S/c22-13-14-4-3-5-17(12-14)28-20(25-26-27-28)21(29)24-16-10-8-15(9-11-16)18-6-1-2-7-19(18)32(23,30)31/h1-12H,13,22H2,(H,24,29)(H2,23,30,31)
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125239
PNG
(3-(3-Amino-4-chloro-phenyl)-5-pyrazol-1-ylmethyl-4...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cccn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C25H22ClN7O4S/c26-19-8-6-16(12-20(19)27)21-13-25(37-32-21,15-33-11-3-10-30-33)24(34)31-23-9-7-17(14-29-23)18-4-1-2-5-22(18)38(28,35)36/h1-12,14H,13,15,27H2,(H2,28,35,36)(H,29,31,34)
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14n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125249
PNG
(3-(3-Amino-4-chloro-phenyl)-5-formylaminomethyl-4,...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNC=O)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H21ClN6O5S/c24-17-7-5-14(9-18(17)25)19-10-23(35-30-19,12-27-13-31)22(32)29-21-8-6-15(11-28-21)16-3-1-2-4-20(16)36(26,33)34/h1-9,11,13H,10,12,25H2,(H,27,31)(H2,26,33,34)(H,28,29,32)
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15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50125239
PNG
(3-(3-Amino-4-chloro-phenyl)-5-pyrazol-1-ylmethyl-4...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(Cn2cccn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C25H22ClN7O4S/c26-19-8-6-16(12-20(19)27)21-13-25(37-32-21,15-33-11-3-10-30-33)24(34)31-23-9-7-17(14-29-23)18-4-1-2-5-22(18)38(28,35)36/h1-12,14H,13,15,27H2,(H2,28,35,36)(H,29,31,34)
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15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme


Bioorg Med Chem Lett 13: 1023-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00080-5
BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174258
PNG
(US9688669, Example 89)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCC1
Show InChI InChI=1S/C20H17FN2O2/c21-17-6-2-5-15(10-17)19-18(23-20(24)25-19)16-9-14(11-22-12-16)8-7-13-3-1-4-13/h2,5-6,9-13,18-19H,1,3-4H2,(H,23,24)/t18-,19-/m1/s1
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15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174255
PNG
(US9688669, Example 86)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCCC1
Show InChI InChI=1S/C21H19FN2O2/c22-18-7-3-6-16(11-18)20-19(24-21(25)26-20)17-10-15(12-23-13-17)9-8-14-4-1-2-5-14/h3,6-7,10-14,19-20H,1-2,4-5H2,(H,24,25)/t19-,20-/m1/s1
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17n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50123031
PNG
(1-(3-Amino-4-methoxy-phenyl)-1H-tetrazole-5-carbox...)
Show SMILES COc1ccc(cc1N)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H19N7O4S/c1-32-18-11-10-15(12-17(18)22)28-20(25-26-27-28)21(29)24-14-8-6-13(7-9-14)16-4-2-3-5-19(16)33(23,30)31/h2-12H,22H2,1H3,(H,24,29)(H2,23,30,31)
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19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


Article DOI: 10.1016/s0960-894x(02)00951-4
BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174267
PNG
(US9688669, Example 98)
Show SMILES F[C@H]1C[C@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C20H16F2N2O2/c21-16-3-1-2-14(9-16)19-18(24-20(25)26-19)15-6-13(10-23-11-15)5-4-12-7-17(22)8-12/h1-3,6,9-12,17-19H,7-8H2,(H,24,25)/t12-,17+,18-,19-/m1/s1
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30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
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