Found 260 hits with Last Name = 'crain' and Initial = 'e' 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 |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50096792
 (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 |r| Show InChI InChI=1/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-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid PDB UniChem
| PDB Article PubMed
| 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50250493
 (CHEMBL4068445) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50250492
 (CHEMBL4097304) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 0.0980 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50096792
 (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 |r| Show InChI InChI=1/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-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid PDB UniChem
| PDB Article PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50096843
 (CHEMBL3580754)Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r| Show InChI InChI=1/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-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50096838
 (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 |r| Show InChI InChI=1/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-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50096844
 (CHEMBL3580753)Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)CCc1cc(Cl)ccc1-n1cnnn1 |r| Show InChI InChI=1/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-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50136575
 (CHEMBL3752610)Show SMILES CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1 |r| Show InChI InChI=1/C31H27ClFN7O5/c1-17-14-23(17)29(42)35-20-6-2-18(3-7-20)15-25(30(43)36-21-8-4-19(5-9-21)31(44)45)37-27(41)13-10-22-26(40-16-34-38-39-40)12-11-24(32)28(22)33/h2-13,16-17,23,25H,14-15H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H,44,45)/b13-10+/t17?,23?,25-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50250501
 (CHEMBL4078562) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50096839
 (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 |r| Show InChI InChI=1/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-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50250490
 (CHEMBL4087166) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 0.490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50096845
 (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 |r| Show InChI InChI=1/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-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50096840
 (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 |r| Show InChI InChI=1/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-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50096842
 (CHEMBL3580755)Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](CC(=O)N1CCOCC1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r| Show InChI InChI=1/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-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM349975
 ((S,E)-4-(2-(3-(3-chloro-2-fluoro-6-(1H-tetrazol-1-...)Show SMILES CN1CCN(C(=O)C1)c1cccc2[C@H](N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 0.710 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136614
 (CHEMBL3753020)Show SMILES Clc1ccc(c(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2nnn[nH]2)c1)-n1cnnn1 |r| Show InChI InChI=1/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35)/b13-8+/t22-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid PDB UniChem
| PDB PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50250494
 (CHEMBL4089581) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50250495
 (CHEMBL4081710) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136579
 (CHEMBL3754781)Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1 |r| Show InChI InChI=1/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid PDB UniChem
| PDB PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136570
 (CHEMBL3752669)Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1/C26H20ClFN6O4/c27-20-11-12-22(34-15-29-32-33-34)19(24(20)28)10-13-23(35)31-21(14-16-4-2-1-3-5-16)25(36)30-18-8-6-17(7-9-18)26(37)38/h1-13,15,21H,14H2,(H,30,36)(H,31,35)(H,37,38)/b13-10+/t21-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136574
 (CHEMBL3752266)Show SMILES CN1CCN(CC1)C(=O)Nc1ccc(C[C@H](NC(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1 |r| Show InChI InChI=1/C32H31ClFN9O5/c1-41-14-16-42(17-15-41)32(48)37-23-6-2-20(3-7-23)18-26(30(45)36-22-8-4-21(5-9-22)31(46)47)38-28(44)13-10-24-27(43-19-35-39-40-43)12-11-25(33)29(24)34/h2-13,19,26H,14-18H2,1H3,(H,36,45)(H,37,48)(H,38,44)(H,46,47)/b13-10+/t26-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50250491
 (CHEMBL4105006) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136618
 (CHEMBL3752251)Show SMILES Clc1ccc(c(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2nc(=O)o[nH]2)c1)-n1cnnn1 |r| Show InChI InChI=1/C27H21ClN8O4/c28-20-9-12-23(36-16-29-34-35-36)19(15-20)8-13-24(37)31-22(14-17-4-2-1-3-5-17)26(38)30-21-10-6-18(7-11-21)25-32-27(39)40-33-25/h1-13,15-16,22H,14H2,(H,30,38)(H,31,37)(H,32,33,39)/b13-8+/t22-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136608
 (CHEMBL3754069)Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid PDB UniChem
| PDB PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136573
 (CHEMBL3752047)Show SMILES CN1CCN(CC1)C(=O)Nc1ccc(C[C@H](NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1 |r| Show InChI InChI=1/C32H32ClN9O5/c1-40-14-16-41(17-15-40)32(47)36-26-8-2-21(3-9-26)18-27(30(44)35-25-10-4-22(5-11-25)31(45)46)37-29(43)13-6-23-19-24(33)7-12-28(23)42-20-34-38-39-42/h2-13,19-20,27H,14-18H2,1H3,(H,35,44)(H,36,47)(H,37,43)(H,45,46)/b13-6+/t27-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50250512
 (CHEMBL4059788) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50250511
 (CHEMBL4079281) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136578
 (CHEMBL3752066)Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1 |r| Show InChI InChI=1/C27H26ClN7O4/c1-39-27(38)31-22-10-7-19(8-11-22)25(36)32-23(15-18-5-3-2-4-6-18)26(37)29-14-13-20-16-21(28)9-12-24(20)35-17-30-33-34-35/h2-12,16-17,23H,13-15H2,1H3,(H,29,37)(H,31,38)(H,32,36)/t23-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM161055
 (US9108951, 10 | US9394276, 10 | US9725435, 10)Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1/C27H20ClFN6O4/c28-21-10-11-22(35-15-30-32-33-35)20(24(21)29)9-12-23(36)34-14-13-16-3-1-2-4-19(16)25(34)26(37)31-18-7-5-17(6-8-18)27(38)39/h1-12,15,25H,13-14H2,(H,31,37)(H,38,39)/b12-9+/t25-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50063669
 (CHEMBL3398641)Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r| Show InChI InChI=1/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM349974
 ((E)-4-(2-(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)a...)Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCNCC2)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| <5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50250489
 (CHEMBL4090783) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| <5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136616
 (CHEMBL3752951)Show SMILES Clc1ccc(c(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2ncc[nH]2)c1)-n1cnnn1 |r| Show InChI InChI=1/C28H23ClN8O2/c29-22-9-12-25(37-18-32-35-36-37)21(17-22)8-13-26(38)34-24(16-19-4-2-1-3-5-19)28(39)33-23-10-6-20(7-11-23)27-30-14-15-31-27/h1-15,17-18,24H,16H2,(H,30,31)(H,33,39)(H,34,38)/b13-8+/t24-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136619
 (CHEMBL3754487)Show SMILES Clc1ccc(c(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2n[nH]c(=O)o2)c1)-n1cnnn1 |r| Show InChI InChI=1/C27H21ClN8O4/c28-20-9-12-23(36-16-29-34-35-36)19(15-20)8-13-24(37)31-22(14-17-4-2-1-3-5-17)25(38)30-21-10-6-18(7-11-21)26-32-33-27(39)40-26/h1-13,15-16,22H,14H2,(H,30,38)(H,31,37)(H,33,39)/b13-8+/t22-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 5.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM349979
 ((E)-4-(2-(3-(5-Chloro-2-(1H-tetrazol-1-yl)phenyl)a...)Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCCCC2=O)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 5.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50250485
 (CHEMBL4063912) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50250496
 (CHEMBL4074535) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid UniChem
| Article PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair | |
Purinergic receptor P2Y1
(Homo sapiens (Human)) | BDBM50429537
 (CHEMBL2333770)Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid PDB UniChem
| PDB Article PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description Binding affinity to human P2Y1 receptor |
Bioorg Med Chem Lett 23: 3239-43 (2013)
Article DOI: 10.1016/j.bmcl.2013.03.125 BindingDB Entry DOI: 10.7270/Q2PN9714 |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136581
 (CHEMBL3754635)Show SMILES Nc1n[nH]c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)\C=C\c3cc(Cl)ccc3-n3cnnn3)ccc12 |r| Show InChI InChI=1/C26H22ClN9O2/c27-18-7-10-23(36-15-29-34-35-36)17(13-18)6-11-24(37)31-22(12-16-4-2-1-3-5-16)26(38)30-19-8-9-20-21(14-19)32-33-25(20)28/h1-11,13-15,22H,12H2,(H,30,38)(H,31,37)(H3,28,32,33)/b11-6+/t22-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 6.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Purinergic receptor P2Y1
(Homo sapiens (Human)) | BDBM50433798
 (CHEMBL2381894)Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(cc1)N1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C33H37N5O2/c1-33(2,3)28-12-7-8-14-30(28)40-31-29(13-9-19-34-31)36-32(39)35-26-15-17-27(18-16-26)38-22-20-37(21-23-38)24-25-10-5-4-6-11-25/h4-19H,20-24H2,1-3H3,(H2,35,36,39) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description Binding affinity to human P2Y1 receptor |
Bioorg Med Chem Lett 23: 3239-43 (2013)
Article DOI: 10.1016/j.bmcl.2013.03.125 BindingDB Entry DOI: 10.7270/Q2PN9714 |
More data for this Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50096792
 (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 |r| Show InChI InChI=1/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-/s2 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid PDB UniChem
| Article PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description Inhibition of plasma kallikrein (unknown origin) |
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 | |
Purinergic receptor P2Y1
(Homo sapiens (Human)) | BDBM50433804
 (CHEMBL2381888)Show SMILES COC(=O)C1(CC1)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1 Show InChI InChI=1S/C27H29N3O4/c1-26(2,3)20-8-5-6-10-22(20)34-23-21(9-7-17-28-23)30-25(32)29-19-13-11-18(12-14-19)27(15-16-27)24(31)33-4/h5-14,17H,15-16H2,1-4H3,(H2,29,30,32) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description Binding affinity to human P2Y1 receptor |
Bioorg Med Chem Lett 23: 3239-43 (2013)
Article DOI: 10.1016/j.bmcl.2013.03.125 BindingDB Entry DOI: 10.7270/Q2PN9714 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136571
 (CHEMBL3752830)Show SMILES CCCc1ccc(C[C@H](NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1 |r| Show InChI InChI=1/C29H27ClN6O4/c1-2-3-19-4-6-20(7-5-19)16-25(28(38)32-24-12-8-21(9-13-24)29(39)40)33-27(37)15-10-22-17-23(30)11-14-26(22)36-18-31-34-35-36/h4-15,17-18,25H,2-3,16H2,1H3,(H,32,38)(H,33,37)(H,39,40)/b15-10+/t25-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 7.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50136575
 (CHEMBL3752610)Show SMILES CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1 |r| Show InChI InChI=1/C31H27ClFN7O5/c1-17-14-23(17)29(42)35-20-6-2-18(3-7-20)15-25(30(43)36-21-8-4-19(5-9-21)31(44)45)37-27(41)13-10-22-26(40-16-34-38-39-40)12-11-24(32)28(22)33/h2-13,16-17,23,25H,14-15H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H,44,45)/b13-10+/t17?,23?,25-/s2 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 7.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human plasma kallikrein |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Purinergic receptor P2Y1
(Homo sapiens (Human)) | BDBM50433789
 (CHEMBL2381904)Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1F Show InChI InChI=1S/C35H39FN4O3/c1-35(2,3)28-12-7-8-14-32(28)43-33-31(13-9-19-37-33)39-34(41)38-30-16-15-27(22-29(30)36)42-24-26-17-20-40(21-18-26)23-25-10-5-4-6-11-25/h4-16,19,22,26H,17-18,20-21,23-24H2,1-3H3,(H2,38,39,41) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description Binding affinity to human P2Y1 receptor |
Bioorg Med Chem Lett 23: 3239-43 (2013)
Article DOI: 10.1016/j.bmcl.2013.03.125 BindingDB Entry DOI: 10.7270/Q2PN9714 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136582
 (CHEMBL3754712)Show SMILES Oc1cc(=O)[nH]c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)\C=C\c3cc(Cl)ccc3-n3cnnn3)cc12 |r| Show InChI InChI=1/C28H22ClN7O4/c29-19-7-10-24(36-16-30-34-35-36)18(13-19)6-11-26(38)33-23(12-17-4-2-1-3-5-17)28(40)31-20-8-9-22-21(14-20)25(37)15-27(39)32-22/h1-11,13-16,23H,12H2,(H,31,40)(H,33,38)(H2,32,37,39)/b11-6+/t23-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM161052
 (US9108951, 3 | US9394276, 3 | US9725435, 3)Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1/C27H21ClN6O4/c28-20-8-11-23(34-16-29-31-32-34)19(15-20)7-12-24(35)33-14-13-17-3-1-2-4-22(17)25(33)26(36)30-21-9-5-18(6-10-21)27(37)38/h1-12,15-16,25H,13-14H2,(H,30,36)(H,37,38)/b12-7+/t25-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| |
J Med Chem 60: 9703-9723 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01171 |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Purinergic receptor P2Y1
(Homo sapiens (Human)) | BDBM50433797
 (CHEMBL2381895)Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(cc1)N1CCCCC1 Show InChI InChI=1S/C27H32N4O2/c1-27(2,3)22-10-5-6-12-24(22)33-25-23(11-9-17-28-25)30-26(32)29-20-13-15-21(16-14-20)31-18-7-4-8-19-31/h5-6,9-17H,4,7-8,18-19H2,1-3H3,(H2,29,30,32) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description Binding affinity to human P2Y1 receptor |
Bioorg Med Chem Lett 23: 3239-43 (2013)
Article DOI: 10.1016/j.bmcl.2013.03.125 BindingDB Entry DOI: 10.7270/Q2PN9714 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50136572
 (CHEMBL3754443)Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1/C32H25ClN6O4/c33-26-13-16-29(39-20-34-37-38-39)25(19-26)12-17-30(40)36-28(31(41)35-27-14-10-24(11-15-27)32(42)43)18-21-6-8-23(9-7-21)22-4-2-1-3-5-22/h1-17,19-20,28H,18H2,(H,35,41)(H,36,40)(H,42,43)/b17-12+/t28-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy... |
Bioorg Med Chem Lett 26: 472-8 (2016)
BindingDB Entry DOI: 10.7270/Q27H1MFM |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50096847
 (CHEMBL3580751)Show SMILES Cc1ccc(c(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(Cl)[nH]2)-c2ccc3[nH]c(=O)ccc3c2)c1)-n1cnnn1 |r| Show InChI InChI=1/C31H27ClN8O2/c1-19-7-12-26(40-18-33-38-39-40)22(15-19)10-14-28(42)35-25(16-20-5-3-2-4-6-20)31-36-29(30(32)37-31)23-8-11-24-21(17-23)9-13-27(41)34-24/h2-9,11-13,15,17-18,25H,10,14,16H2,1H3,(H,34,41)(H,35,42)(H,36,37)/t25-/s2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet 
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |