Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50047928 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)) | BDBM50197525
(CHEMBL3948388)Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cc2cc(Cl)ccc2[nH]c1=O |r| Show InChI InChI=1S/C29H23ClN4O5/c30-20-7-9-22-18(12-20)11-19(28(38)33-22)15-31-29(39)24(10-16-4-2-1-3-5-16)34-27(37)17-6-8-23-21(13-17)25(35)14-26(36)32-23/h1-9,11-14,24H,10,15H2,(H,31,39)(H,33,38)(H,34,37)(H2,32,35,36)/t24-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of human factor 11a using pyroGlu-Pro-Arg-pNA.HCl substrate |
J Med Chem 60: 89-99 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01123 BindingDB Entry DOI: 10.7270/Q2R78H5B |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50197522
(CHEMBL3929492)Show InChI InChI=1S/C9H6ClNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| 7.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of human factor 11a using pyroGlu-Pro-Arg-pNA.HCl substrate |
J Med Chem 60: 89-99 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01123 BindingDB Entry DOI: 10.7270/Q2R78H5B |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Collagenase 3
(Homo sapiens (Human)) | BDBM50197523
(CHEMBL3976588)Show SMILES COc1cccc(CNC(=O)C#Cc2cn(Cc3ccc(cc3)C(O)=O)c(=O)[nH]c2=O)c1 Show InChI InChI=1S/C23H19N3O6/c1-32-19-4-2-3-16(11-19)12-24-20(27)10-9-18-14-26(23(31)25-21(18)28)13-15-5-7-17(8-6-15)22(29)30/h2-8,11,14H,12-13H2,1H3,(H,24,27)(H,29,30)(H,25,28,31) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of human recombinant MMP13 using thiopeptide as chromogenic substrate by colorimetric assay |
J Med Chem 60: 89-99 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01123 BindingDB Entry DOI: 10.7270/Q2R78H5B |
More data for this Ligand-Target Pair | |
DNA repair protein RAD51 homolog 1
(Homo sapiens (Human)) | BDBM93044
(L-Methyl ester tryptophan, 8)Show InChI InChI=1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE KEGG MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 5.70E+5 | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Binding affinity to of humanised RAD51 C-terminal ATPase domain (with deletion of L2 loop residues 288 to 314) from Pyrococcus furiosus expressed in ... |
J Med Chem 60: 89-99 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01123 BindingDB Entry DOI: 10.7270/Q2R78H5B |
More data for this Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM50197524
(CHEMBL3957061)Show SMILES Cn1ccc(c1)-c1ccc2n(cnc2c1)-c1ccc(CC(=O)Nc2cc(on2)C(C)(C)C)cc1 Show InChI InChI=1S/C27H27N5O2/c1-27(2,3)24-15-25(30-34-24)29-26(33)13-18-5-8-21(9-6-18)32-17-28-22-14-19(7-10-23(22)32)20-11-12-31(4)16-20/h5-12,14-17H,13H2,1-4H3,(H,29,30,33) | 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 | n/a | <1 | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Binding affinity to of human partial length VGFR2 expressed in mammalian system by active site-directed competition binding assay |
J Med Chem 60: 89-99 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01123 BindingDB Entry DOI: 10.7270/Q2R78H5B |
More data for this Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase receptor Ret
(Homo sapiens (Human)) | BDBM50197524
(CHEMBL3957061)Show SMILES Cn1ccc(c1)-c1ccc2n(cnc2c1)-c1ccc(CC(=O)Nc2cc(on2)C(C)(C)C)cc1 Show InChI InChI=1S/C27H27N5O2/c1-27(2,3)24-15-25(30-34-24)29-26(33)13-18-5-8-21(9-6-18)32-17-28-22-14-19(7-10-23(22)32)20-11-12-31(4)16-20/h5-12,14-17H,13H2,1-4H3,(H,29,30,33) | 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 | n/a | <1 | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Binding affinity to of human partial length RET expressed in bacterial system by active site-directed competition binding assay |
J Med Chem 60: 89-99 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01123 BindingDB Entry DOI: 10.7270/Q2R78H5B |
More data for this Ligand-Target Pair | |
DNA repair protein RAD51 homolog 1
(Homo sapiens (Human)) | BDBM50088343
(CHEMBL3427781)Show InChI InChI=1S/C14H12BrClN2O2S2/c15-11-7-13(21-14(11)16)22(19,20)18-6-5-9-8-17-12-4-2-1-3-10(9)12/h1-4,7-8,17-18H,5-6H2 | 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 | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Binding affinity to of humanised RAD51 C-terminal ATPase domain (with deletion of L2 loop residues 288 to 314) from Pyrococcus furiosus expressed in ... |
J Med Chem 60: 89-99 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01123 BindingDB Entry DOI: 10.7270/Q2R78H5B |
More data for this Ligand-Target Pair | |