Found 210 hits with Last Name = 'brittelli' and Initial = 'd' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Prothrombin
(Homo sapiens (Human)) | BDBM50288632
(Boropeptide | CHEMBL607008)Show SMILES Cl.[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#5](-[#8])-[#8] |r| Show InChI InChI=1S/C21H33BN6O5.ClH/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24;/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25);1H/t16-,17+,18+;/m1./s1 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
| 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288621
((S)-1-[3-(2-Trifluoromethyl-benzyl)-benzoyl]-pyrro...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C35H45BF3N3O4.ClH/c1-33(2)25-20-28(33)34(3)29(21-25)45-36(46-34)30(15-6-7-16-40)41-31(43)27-14-9-17-42(27)32(44)24-12-8-10-22(19-24)18-23-11-4-5-13-26(23)35(37,38)39;/h4-5,8,10-13,19,25,27-30H,6-7,9,14-18,20-21,40H2,1-3H3,(H,41,43);1H/t25-,27-,28-,29+,30-,34-;/m0./s1 | PDB
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| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288628
((S)-1-(3-Benzo[1,3]dioxol-5-ylmethyl-benzoyl)-pyrr...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccc3OCOc3c2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C35H46BN3O6.ClH/c1-34(2)25-19-29(34)35(3)30(20-25)44-36(45-35)31(11-4-5-14-37)38-32(40)26-10-7-15-39(26)33(41)24-9-6-8-22(17-24)16-23-12-13-27-28(18-23)43-21-42-27;/h6,8-9,12-13,17-18,25-26,29-31H,4-5,7,10-11,14-16,19-21,37H2,1-3H3,(H,38,40);1H/t25-,26-,29-,30+,31-,35-;/m0./s1 | PDB
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| 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50000020
(CHEMBL2448361)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Sc2ccccc2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C33H44BN3O4S.ClH/c1-32(2)23-20-27(32)33(3)28(21-23)40-34(41-33)29(16-7-8-17-35)36-30(38)26-15-10-18-37(26)31(39)22-11-9-14-25(19-22)42-24-12-5-4-6-13-24;/h4-6,9,11-14,19,23,26-29H,7-8,10,15-18,20-21,35H2,1-3H3,(H,36,38);1H/t23-,26-,27-,28+,29-,33-;/m0./s1 | PDB
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| <0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288631
((S)-1-[3-(3-Trifluoromethyl-benzyl)-benzoyl]-pyrro...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2cccc(c2)C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C35H45BF3N3O4.ClH/c1-33(2)26-20-28(33)34(3)29(21-26)45-36(46-34)30(14-4-5-15-40)41-31(43)27-13-8-16-42(27)32(44)24-11-6-9-22(18-24)17-23-10-7-12-25(19-23)35(37,38)39;/h6-7,9-12,18-19,26-30H,4-5,8,13-17,20-21,40H2,1-3H3,(H,41,43);1H/t26-,27-,28-,29+,30-,34-;/m0./s1 | PDB
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| Article
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288623
((S)-1-[3-(2-Methoxy-phenylsulfanyl)-benzoyl]-pyrro...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Sc2ccccc2OC)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C34H46BN3O5S.ClH/c1-33(2)23-20-28(33)34(3)29(21-23)42-35(43-34)30(16-7-8-17-36)37-31(39)25-13-10-18-38(25)32(40)22-11-9-12-24(19-22)44-27-15-6-5-14-26(27)41-4;/h5-6,9,11-12,14-15,19,23,25,28-30H,7-8,10,13,16-18,20-21,36H2,1-4H3,(H,37,39);1H/t23-,25-,28-,29+,30-,34-;/m0./s1 | PDB
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| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288634
((S)-1-(3-Benzyl-benzoyl)-pyrrolidine-2-carboxylic ...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C34H46BN3O4.ClH/c1-33(2)26-21-28(33)34(3)29(22-26)41-35(42-34)30(16-7-8-17-36)37-31(39)27-15-10-18-38(27)32(40)25-14-9-13-24(20-25)19-23-11-5-4-6-12-23;/h4-6,9,11-14,20,26-30H,7-8,10,15-19,21-22,36H2,1-3H3,(H,37,39);1H/t26-,27-,28-,29+,30-,34-;/m0./s1 | PDB
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| Article
| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288627
((S)-1-[3-(4-Trifluoromethyl-benzyl)-benzoyl]-pyrro...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccc(cc2)C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C35H45BF3N3O4.ClH/c1-33(2)26-20-28(33)34(3)29(21-26)45-36(46-34)30(11-4-5-16-40)41-31(43)27-10-7-17-42(27)32(44)24-9-6-8-23(19-24)18-22-12-14-25(15-13-22)35(37,38)39;/h6,8-9,12-15,19,26-30H,4-5,7,10-11,16-18,20-21,40H2,1-3H3,(H,41,43);1H/t26-,27-,28-,29+,30-,34-;/m0./s1 | PDB
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antibodypedia
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| Article
| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288629
((S)-1-[3-(2-Bromo-benzyl)-benzoyl]-pyrrolidine-2-c...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2Br)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C34H45BBrN3O4.ClH/c1-33(2)25-20-28(33)34(3)29(21-25)42-35(43-34)30(15-6-7-16-37)38-31(40)27-14-9-17-39(27)32(41)24-12-8-10-22(19-24)18-23-11-4-5-13-26(23)36;/h4-5,8,10-13,19,25,27-30H,6-7,9,14-18,20-21,37H2,1-3H3,(H,38,40);1H/t25-,27-,28-,29+,30-,34-;/m0./s1 | PDB
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| Article
| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288620
(Boropeptide | CHEMBL3038261)Show SMILES Cl.CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O Show InChI InChI=1S/C21H33BN4O5.ClH/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23;/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28);1H/t17-,18+,19+;/m1./s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288637
((S)-1-[3-(2-Methyl-benzyl)-benzoyl]-pyrrolidine-2-...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2C)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C35H48BN3O4.ClH/c1-23-11-5-6-13-25(23)19-24-12-9-14-26(20-24)33(41)39-18-10-15-28(39)32(40)38-31(16-7-8-17-37)36-42-30-22-27-21-29(34(27,2)3)35(30,4)43-36;/h5-6,9,11-14,20,27-31H,7-8,10,15-19,21-22,37H2,1-4H3,(H,38,40);1H/t27-,28-,29-,30+,31-,35-;/m0./s1 | PDB
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PC cid
PC sid
UniChem
Similars
| Article
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288630
((S)-1-(2-Phenoxy-benzoyl)-pyrrolidine-2-carboxylic...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Oc1ccccc1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C33H44BN3O5.ClH/c1-32(2)22-20-27(32)33(3)28(21-22)41-34(42-33)29(17-9-10-18-35)36-30(38)25-15-11-19-37(25)31(39)24-14-7-8-16-26(24)40-23-12-5-4-6-13-23;/h4-8,12-14,16,22,25,27-29H,9-11,15,17-21,35H2,1-3H3,(H,36,38);1H/t22-,25-,27-,28+,29-,33-;/m0./s1 | PDB
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PC sid
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Similars
| Article
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288636
((S)-1-(2-Benzyl-benzoyl)-pyrrolidine-2-carboxylic ...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cc1ccccc1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C34H46BN3O4.ClH/c1-33(2)25-21-28(33)34(3)29(22-25)41-35(42-34)30(17-9-10-18-36)37-31(39)27-16-11-19-38(27)32(40)26-15-8-7-14-24(26)20-23-12-5-4-6-13-23;/h4-8,12-15,25,27-30H,9-11,16-22,36H2,1-3H3,(H,37,39);1H/t25-,27-,28-,29+,30-,34-;/m0./s1 | PDB
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PC sid
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Similars
| Article
| 0.290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288615
((3S,4R)-3-{(S)-2-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CN(C[C@H]1c1cccc(c1)C(F)(F)F)C(=O)OC(C)(C)C |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C37H54BF3N4O6.ClH/c1-34(2,3)49-33(48)44-20-25(22-11-9-12-23(17-22)37(39,40)41)26(21-44)32(47)45-16-10-13-27(45)31(46)43-30(14-7-8-15-42)38-50-29-19-24-18-28(35(24,4)5)36(29,6)51-38;/h9,11-12,17,24-30H,7-8,10,13-16,18-21,42H2,1-6H3,(H,43,46);1H/t24-,25-,26+,27-,28-,29+,30-,36-;/m0./s1 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 0.320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibitory activity against thrombin. |
Bioorg Med Chem Lett 6: 295-300 (1996)
Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288626
((S)-1-(3-Phenoxy-benzoyl)-pyrrolidine-2-carboxylic...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Oc2ccccc2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C33H44BN3O5.ClH/c1-32(2)23-20-27(32)33(3)28(21-23)41-34(42-33)29(16-7-8-17-35)36-30(38)26-15-10-18-37(26)31(39)22-11-9-14-25(19-22)40-24-12-5-4-6-13-24;/h4-6,9,11-14,19,23,26-29H,7-8,10,15-18,20-21,35H2,1-3H3,(H,36,38);1H/t23-,26-,27-,28+,29-,33-;/m0./s1 | PDB
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| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288633
((S)-1-[3-(4-Methoxy-phenylsulfanyl)-benzoyl]-pyrro...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Sc2ccc(OC)cc2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C34H46BN3O5S.ClH/c1-33(2)23-20-28(33)34(3)29(21-23)42-35(43-34)30(12-5-6-17-36)37-31(39)27-11-8-18-38(27)32(40)22-9-7-10-26(19-22)44-25-15-13-24(41-4)14-16-25;/h7,9-10,13-16,19,23,27-30H,5-6,8,11-12,17-18,20-21,36H2,1-4H3,(H,37,39);1H/t23-,27-,28-,29+,30-,34-;/m0./s1 | PDB
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| 0.420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288625
((S)-1-[3-(3-Fluoro-benzyl)-benzoyl]-pyrrolidine-2-...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2cccc(F)c2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C34H45BFN3O4.ClH/c1-33(2)25-20-28(33)34(3)29(21-25)42-35(43-34)30(14-4-5-15-37)38-31(40)27-13-8-16-39(27)32(41)24-11-6-9-22(18-24)17-23-10-7-12-26(36)19-23;/h6-7,9-12,18-19,25,27-30H,4-5,8,13-17,20-21,37H2,1-3H3,(H,38,40);1H/t25-,27-,28-,29+,30-,34-;/m0./s1 | PDB
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| 0.430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288624
((S)-1-[3-(2-Trifluoromethyl-phenylsulfanyl)-benzoy...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Sc2ccccc2C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C34H43BF3N3O4S.ClH/c1-32(2)22-19-27(32)33(3)28(20-22)44-35(45-33)29(15-6-7-16-39)40-30(42)25-13-9-17-41(25)31(43)21-10-8-11-23(18-21)46-26-14-5-4-12-24(26)34(36,37)38;/h4-5,8,10-12,14,18,22,25,27-29H,6-7,9,13,15-17,19-20,39H2,1-3H3,(H,40,42);1H/t22-,25-,27-,28+,29-,33-;/m0./s1 | PDB
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| 0.450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288619
(Boropeptide | CHEMBL3037937)Show SMILES Cl.NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCC[C@H]1c1ccccc1)B(O)O Show InChI InChI=1S/C22H34BN3O4.ClH/c24-14-6-13-20(23(29)30)25-21(27)19-12-7-15-26(19)22(28)18-11-5-4-10-17(18)16-8-2-1-3-9-16;/h1-3,8-9,17-20,29-30H,4-7,10-15,24H2,(H,25,27);1H/t17-,18+,19-,20-;/m0./s1 | PDB
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| 0.460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibitory activity against thrombin. |
Bioorg Med Chem Lett 6: 295-300 (1996)
Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288616
((S)-1-[(3S,4R)-4-(3-Trifluoromethyl-phenyl)-pyrrol...)Show SMILES Cl.Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CNC[C@H]1c1cccc(c1)C(F)(F)F |TLB:11:10:7:4,THB:12:10:7:4,14:15:7:4| Show InChI InChI=1S/C32H46BF3N4O4.2ClH/c1-30(2)21-15-25(30)31(3)26(16-21)43-33(44-31)27(11-4-5-12-37)39-28(41)24-10-7-13-40(24)29(42)23-18-38-17-22(23)19-8-6-9-20(14-19)32(34,35)36;;/h6,8-9,14,21-27,38H,4-5,7,10-13,15-18,37H2,1-3H3,(H,39,41);2*1H/t21-,22-,23+,24-,25-,26+,27-,31-;;/m0../s1 | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibitory activity against thrombin. |
Bioorg Med Chem Lett 6: 295-300 (1996)
Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288639
((S)-1-[3-(2-Methylsulfanyl-benzyl)-benzoyl]-pyrrol...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2SC)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C35H48BN3O4S.ClH/c1-34(2)26-21-29(34)35(3)30(22-26)42-36(43-35)31(16-7-8-17-37)38-32(40)27-14-10-18-39(27)33(41)25-13-9-11-23(20-25)19-24-12-5-6-15-28(24)44-4;/h5-6,9,11-13,15,20,26-27,29-31H,7-8,10,14,16-19,21-22,37H2,1-4H3,(H,38,40);1H/t26-,27-,29-,30+,31-,35-;/m0./s1 | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288622
((S)-1-[3-(2-Methoxy-benzenesulfonyl)-benzoyl]-pyrr...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(c1)S(=O)(=O)c1ccccc1OC |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C34H46BN3O7S.ClH/c1-33(2)23-20-28(33)34(3)29(21-23)44-35(45-34)30(16-7-8-17-36)37-31(39)25-13-10-18-38(25)32(40)22-11-9-12-24(19-22)46(41,42)27-15-6-5-14-26(27)43-4;/h5-6,9,11-12,14-15,19,23,25,28-30H,7-8,10,13,16-18,20-21,36H2,1-4H3,(H,37,39);1H/t23-,25-,28-,29+,30-,34-;/m0./s1 | PDB
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| 0.580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288617
(Boropeptide | CHEMBL2448349)Show SMILES Cl.NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1cccc(c1)C(F)(F)F)B(O)O Show InChI InChI=1S/C20H29BF3N3O4.ClH/c22-20(23,24)15-6-3-5-14(13-15)9-10-18(28)27-12-4-7-16(27)19(29)26-17(21(30)31)8-1-2-11-25;/h3,5-6,13,16-17,30-31H,1-2,4,7-12,25H2,(H,26,29);1H/t16-,17-;/m0./s1 | PDB
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| 0.780 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibitory activity against thrombin. |
Bioorg Med Chem Lett 6: 295-300 (1996)
Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288408
(1-(3-Phenyl-propionyl)-pyrrolidine-2-carboxylic ac...)Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)B(O)O Show InChI InChI=1S/C19H30BN3O4/c21-13-5-4-10-17(20(26)27)22-19(25)16-9-6-14-23(16)18(24)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-17,26-27H,4-6,9-14,21H2,(H,22,25)/t16-,17-/m0/s1 | PDB
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| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288408
(1-(3-Phenyl-propionyl)-pyrrolidine-2-carboxylic ac...)Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)B(O)O Show InChI InChI=1S/C19H30BN3O4/c21-13-5-4-10-17(20(26)27)22-19(25)16-9-6-14-23(16)18(24)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-17,26-27H,4-6,9-14,21H2,(H,22,25)/t16-,17-/m0/s1 | PDB
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| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibitory activity against thrombin. |
Bioorg Med Chem Lett 6: 295-300 (1996)
Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288638
((S)-1-(3-Benzenesulfonyl-benzoyl)-pyrrolidine-2-ca...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(c1)S(=O)(=O)c1ccccc1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C33H44BN3O6S.ClH/c1-32(2)23-20-27(32)33(3)28(21-23)42-34(43-33)29(16-7-8-17-35)36-30(38)26-15-10-18-37(26)31(39)22-11-9-14-25(19-22)44(40,41)24-12-5-4-6-13-24;/h4-6,9,11-14,19,23,26-29H,7-8,10,15-18,20-21,35H2,1-3H3,(H,36,38);1H/t23-,26-,27-,28+,29-,33-;/m0./s1 | PDB
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| 0.850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288635
((S)-1-(4-Benzyl-benzoyl)-pyrrolidine-2-carboxylic ...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cc2ccccc2)cc1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C34H46BN3O4.ClH/c1-33(2)26-21-28(33)34(3)29(22-26)41-35(42-34)30(13-7-8-18-36)37-31(39)27-12-9-19-38(27)32(40)25-16-14-24(15-17-25)20-23-10-5-4-6-11-23;/h4-6,10-11,14-17,26-30H,7-9,12-13,18-22,36H2,1-3H3,(H,37,39);1H/t26-,27-,28-,29+,30-,34-;/m0./s1 | PDB
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| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin. |
Bioorg Med Chem Lett 6: 301-306 (1996)
Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288614
((3R,4S)-3-{(S)-2-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9...)Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CN(C[C@@H]1c1cccc(c1)C(F)(F)F)C(=O)OC(C)(C)C |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C37H54BF3N4O6.ClH/c1-34(2,3)49-33(48)44-20-25(22-11-9-12-23(17-22)37(39,40)41)26(21-44)32(47)45-16-10-13-27(45)31(46)43-30(14-7-8-15-42)38-50-29-19-24-18-28(35(24,4)5)36(29,6)51-38;/h9,11-12,17,24-30H,7-8,10,13-16,18-21,42H2,1-6H3,(H,43,46);1H/t24-,25+,26-,27-,28-,29+,30-,36-;/m0./s1 | PDB
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| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibitory activity against thrombin. |
Bioorg Med Chem Lett 6: 295-300 (1996)
Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288618
((S)-1-[(3R,4S)-4-(3-Trifluoromethyl-phenyl)-pyrrol...)Show SMILES Cl.Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CNC[C@@H]1c1cccc(c1)C(F)(F)F |TLB:11:10:7:4,THB:12:10:7:4,14:15:7:4| Show InChI InChI=1S/C32H46BF3N4O4.2ClH/c1-30(2)21-15-25(30)31(3)26(16-21)43-33(44-31)27(11-4-5-12-37)39-28(41)24-10-7-13-40(24)29(42)23-18-38-17-22(23)19-8-6-9-20(14-19)32(34,35)36;;/h6,8-9,14,21-27,38H,4-5,7,10-13,15-18,37H2,1-3H3,(H,39,41);2*1H/t21-,22+,23-,24-,25-,26+,27-,31-;;/m0../s1 | PDB
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| 5.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibitory activity against thrombin. |
Bioorg Med Chem Lett 6: 295-300 (1996)
Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288613
((S)-1-((1S,2S)-2-Phenyl-cyclohexanecarbonyl)-pyrro...)Show SMILES CC1(C)[C@H]2C[C@@H]1C1(C)OB(OC1C2)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@@H]1c1ccccc1 Show InChI InChI=1S/C33H50BN3O4/c1-32(2)23-20-27(32)33(3)28(21-23)40-34(41-33)29(17-9-10-18-35)36-30(38)26-16-11-19-37(26)31(39)25-15-8-7-14-24(25)22-12-5-4-6-13-22/h4-6,12-13,23-29H,7-11,14-21,35H2,1-3H3,(H,36,38)/t23-,24+,25-,26-,27-,28?,29?,33?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibitory activity against thrombin. |
Bioorg Med Chem Lett 6: 295-300 (1996)
Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50080960
(2-Bromo-N-[(1S,2S)-3-{[2-(2,4-dichloro-phenyl)-eth...)Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O Show InChI InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| PDB
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Corporation
Curated by ChEMBL
| Assay Description
Inhibitory activity against human liver Cathepsin D using Cathepsin D assay. |
Bioorg Med Chem Lett 9: 2531-6 (1999)
BindingDB Entry DOI: 10.7270/Q25H7GRN |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cathepsin D
(Homo sapiens (Human)) | BDBM912
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1 | PDB
MMDB
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Reactome pathway
KEGG
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| MMDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Corporation
Curated by ChEMBL
| Assay Description
Inhibitory activity against human liver Cathepsin D using Cathepsin D assay. |
Bioorg Med Chem Lett 9: 2531-6 (1999)
BindingDB Entry DOI: 10.7270/Q25H7GRN |
More data for this
Ligand-Target Pair | |
RAF proto-oncogene serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM50139601
(1-(4-bromo-3-(trifluoromethyl)phenyl)-3-(4-(2-(met...)Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16BrF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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B.MOAD
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| CHEMBL
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PC sid
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Raf-1 kinase |
Bioorg Med Chem Lett 14: 783-6 (2004)
BindingDB Entry DOI: 10.7270/Q2TM79JT |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM50312155
(1-(2-methoxy-5-(trifluoromethyl)phenyl)-3-(3-(8-(p...)Show SMILES COc1ccc(cc1NC(=O)Nc1cccc(c1)-c1cn2ccnc2c(NCc2ccncc2)n1)C(F)(F)F Show InChI InChI=1S/C27H22F3N7O2/c1-39-23-6-5-19(27(28,29)30)14-21(23)36-26(38)34-20-4-2-3-18(13-20)22-16-37-12-11-32-25(37)24(35-22)33-15-17-7-9-31-10-8-17/h2-14,16H,15H2,1H3,(H,33,35)(H2,34,36,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR2 after 1 hr |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM50312157
(1-(5-bromo-2-methoxyphenyl)-3-(3-(8-(pyridin-4-ylm...)Show SMILES COc1ccc(Br)cc1NC(=O)Nc1cccc(c1)-c1cn2ccnc2c(NCc2ccncc2)n1 Show InChI InChI=1S/C26H22BrN7O2/c1-36-23-6-5-19(27)14-21(23)33-26(35)31-20-4-2-3-18(13-20)22-16-34-12-11-29-25(34)24(32-22)30-15-17-7-9-28-10-8-17/h2-14,16H,15H2,1H3,(H,30,32)(H2,31,33,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR2 autophosphorylation by cell based assay |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
RAF proto-oncogene serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM16673
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| Purchase
CHEMBL
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MCE
MMDB
PC cid
PC sid
PDB
UniChem
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| DrugBank
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Raf-1 kinase |
Bioorg Med Chem Lett 14: 783-6 (2004)
BindingDB Entry DOI: 10.7270/Q2TM79JT |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM50312156
(1-(2-fluoro-5-(trifluoromethyl)phenyl)-3-(3-(8-(py...)Show SMILES Fc1ccc(cc1NC(=O)Nc1cccc(c1)-c1cn2ccnc2c(NCc2ccncc2)n1)C(F)(F)F Show InChI InChI=1S/C26H19F4N7O/c27-20-5-4-18(26(28,29)30)13-21(20)36-25(38)34-19-3-1-2-17(12-19)22-15-37-11-10-32-24(37)23(35-22)33-14-16-6-8-31-9-7-16/h1-13,15H,14H2,(H,33,35)(H2,34,36,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR2 autophosphorylation by cell based assay |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
RAF proto-oncogene serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM50139614
(4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido...)Show SMILES CCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C22H18ClF3N4O3/c1-2-27-20(31)19-12-16(9-10-28-19)33-15-6-3-13(4-7-15)29-21(32)30-14-5-8-18(23)17(11-14)22(24,25)26/h3-12H,2H2,1H3,(H,27,31)(H2,29,30,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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| PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Raf-1 kinase |
Bioorg Med Chem Lett 14: 783-6 (2004)
BindingDB Entry DOI: 10.7270/Q2TM79JT |
More data for this
Ligand-Target Pair | |
Ephrin type-B receptor 4
(Homo sapiens (Human)) | BDBM50312157
(1-(5-bromo-2-methoxyphenyl)-3-(3-(8-(pyridin-4-ylm...)Show SMILES COc1ccc(Br)cc1NC(=O)Nc1cccc(c1)-c1cn2ccnc2c(NCc2ccncc2)n1 Show InChI InChI=1S/C26H22BrN7O2/c1-36-23-6-5-19(27)14-21(23)33-26(35)31-20-4-2-3-18(13-20)22-16-34-12-11-29-25(34)24(32-22)30-15-17-7-9-28-10-8-17/h2-14,16H,15H2,1H3,(H,30,32)(H2,31,33,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of EphB4 autophosphorylation by cell based assay |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
RAF proto-oncogene serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM50139618
(4-{4-[3-(4-Bromo-3-trifluoromethyl-phenyl)-ureido]...)Show SMILES CCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C22H18BrF3N4O3/c1-2-27-20(31)19-12-16(9-10-28-19)33-15-6-3-13(4-7-15)29-21(32)30-14-5-8-18(23)17(11-14)22(24,25)26/h3-12H,2H2,1H3,(H,27,31)(H2,29,30,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Raf-1 kinase |
Bioorg Med Chem Lett 14: 783-6 (2004)
BindingDB Entry DOI: 10.7270/Q2TM79JT |
More data for this
Ligand-Target Pair | |
Angiopoietin-1 receptor
(Homo sapiens (Human)) | BDBM50312155
(1-(2-methoxy-5-(trifluoromethyl)phenyl)-3-(3-(8-(p...)Show SMILES COc1ccc(cc1NC(=O)Nc1cccc(c1)-c1cn2ccnc2c(NCc2ccncc2)n1)C(F)(F)F Show InChI InChI=1S/C27H22F3N7O2/c1-39-23-6-5-19(27(28,29)30)14-21(23)36-26(38)34-20-4-2-3-18(13-20)22-16-37-12-11-32-25(37)24(35-22)33-15-17-7-9-31-10-8-17/h2-14,16H,15H2,1H3,(H,33,35)(H2,34,36,38) | PDB
MMDB
KEGG
UniProtKB/SwissProt
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Tie2 after 1 hr |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM50312153
(1-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyr...)Show SMILES FC(F)(F)c1cccc(NC(=O)Nc2cccc(c2)-c2cn3ccnc3c(NCc3ccncc3)n2)c1 Show InChI InChI=1S/C26H20F3N7O/c27-26(28,29)19-4-2-6-21(14-19)34-25(37)33-20-5-1-3-18(13-20)22-16-36-12-11-31-24(36)23(35-22)32-15-17-7-9-30-10-8-17/h1-14,16H,15H2,(H,32,35)(H2,33,34,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR2 autophosphorylation by cell based assay |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
Ephrin type-A receptor 2
(Homo sapiens (Human)) | BDBM50312153
(1-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyr...)Show SMILES FC(F)(F)c1cccc(NC(=O)Nc2cccc(c2)-c2cn3ccnc3c(NCc3ccncc3)n2)c1 Show InChI InChI=1S/C26H20F3N7O/c27-26(28,29)19-4-2-6-21(14-19)34-25(37)33-20-5-1-3-18(13-20)22-16-36-12-11-31-24(36)23(35-22)32-15-17-7-9-30-10-8-17/h1-14,16H,15H2,(H,32,35)(H2,33,34,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of EPHA2 after 1 hr |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
Ephrin type-B receptor 4
(Homo sapiens (Human)) | BDBM50312184
(1-(2-hydroxy-5-(trifluoromethyl)phenyl)-3-(3-(8-(p...)Show SMILES Oc1ccc(cc1NC(=O)Nc1cccc(c1)-c1cn2ccnc2c(NCc2ccncc2)n1)C(F)(F)F Show InChI InChI=1S/C26H20F3N7O2/c27-26(28,29)18-4-5-22(37)20(13-18)35-25(38)33-19-3-1-2-17(12-19)21-15-36-11-10-31-24(36)23(34-21)32-14-16-6-8-30-9-7-16/h1-13,15,37H,14H2,(H,32,34)(H2,33,35,38) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of EphB4 autophosphorylation by cell based assay |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
Angiopoietin-1 receptor
(Homo sapiens (Human)) | BDBM50312156
(1-(2-fluoro-5-(trifluoromethyl)phenyl)-3-(3-(8-(py...)Show SMILES Fc1ccc(cc1NC(=O)Nc1cccc(c1)-c1cn2ccnc2c(NCc2ccncc2)n1)C(F)(F)F Show InChI InChI=1S/C26H19F4N7O/c27-20-5-4-18(26(28,29)30)13-21(20)36-25(38)34-19-3-1-2-17(12-19)22-15-37-11-10-32-24(37)23(35-22)33-14-16-6-8-31-9-7-16/h1-13,15H,14H2,(H,33,35)(H2,34,36,38) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Tie2 after 1 hr |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
Ephrin type-B receptor 4
(Homo sapiens (Human)) | BDBM50312155
(1-(2-methoxy-5-(trifluoromethyl)phenyl)-3-(3-(8-(p...)Show SMILES COc1ccc(cc1NC(=O)Nc1cccc(c1)-c1cn2ccnc2c(NCc2ccncc2)n1)C(F)(F)F Show InChI InChI=1S/C27H22F3N7O2/c1-39-23-6-5-19(27(28,29)30)14-21(23)36-26(38)34-20-4-2-3-18(13-20)22-16-37-12-11-32-25(37)24(35-22)33-15-17-7-9-31-10-8-17/h2-14,16H,15H2,1H3,(H,33,35)(H2,34,36,38) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of EphB4 after 1 hr |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
RAF proto-oncogene serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM50139621
(4-{4-[3-(5-tert-Butyl-isoxazol-3-yl)-ureido]-pheno...)Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(on3)C(C)(C)C)cc2)ccn1 Show InChI InChI=1S/C21H23N5O4/c1-21(2,3)17-12-18(26-30-17)25-20(28)24-13-5-7-14(8-6-13)29-15-9-10-23-16(11-15)19(27)22-4/h5-12H,1-4H3,(H,22,27)(H2,24,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Raf-1 kinase |
Bioorg Med Chem Lett 14: 783-6 (2004)
BindingDB Entry DOI: 10.7270/Q2TM79JT |
More data for this
Ligand-Target Pair | |
RAF proto-oncogene serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM50139626
(3-{4-[3-(4-Chloro-3-trifluoromethyl-phenyl)-ureido...)Show SMILES FC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3cccc(c3)C(=O)Nc3cccnc3)cc2)ccc1Cl Show InChI InChI=1S/C26H18ClF3N4O3/c27-23-11-8-18(14-22(23)26(28,29)30)34-25(36)33-17-6-9-20(10-7-17)37-21-5-1-3-16(13-21)24(35)32-19-4-2-12-31-15-19/h1-15H,(H,32,35)(H2,33,34,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Research Center
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Raf-1 kinase |
Bioorg Med Chem Lett 14: 783-6 (2004)
BindingDB Entry DOI: 10.7270/Q2TM79JT |
More data for this
Ligand-Target Pair | |
Ephrin type-B receptor 4
(Homo sapiens (Human)) | BDBM50312156
(1-(2-fluoro-5-(trifluoromethyl)phenyl)-3-(3-(8-(py...)Show SMILES Fc1ccc(cc1NC(=O)Nc1cccc(c1)-c1cn2ccnc2c(NCc2ccncc2)n1)C(F)(F)F Show InChI InChI=1S/C26H19F4N7O/c27-20-5-4-18(26(28,29)30)13-21(20)36-25(38)34-19-3-1-2-17(12-19)22-15-37-11-10-32-24(37)23(35-22)33-14-16-6-8-31-9-7-16/h1-13,15H,14H2,(H,33,35)(H2,34,36,38) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of EphB4 after 1 hr |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
Ephrin type-B receptor 4
(Homo sapiens (Human)) | BDBM50312157
(1-(5-bromo-2-methoxyphenyl)-3-(3-(8-(pyridin-4-ylm...)Show SMILES COc1ccc(Br)cc1NC(=O)Nc1cccc(c1)-c1cn2ccnc2c(NCc2ccncc2)n1 Show InChI InChI=1S/C26H22BrN7O2/c1-36-23-6-5-19(27)14-21(23)33-26(35)31-20-4-2-3-18(13-20)22-16-34-12-11-29-25(34)24(32-22)30-15-17-7-9-28-10-8-17/h2-14,16H,15H2,1H3,(H,30,32)(H2,31,33,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
CGI Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of EphB4 autophosphorylation by cell based assay |
Bioorg Med Chem Lett 19: 6991-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.037
BindingDB Entry DOI: 10.7270/Q2DR2VM3 |
More data for this
Ligand-Target Pair | |
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