Found 42 hits with Last Name = 'nerini' 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 |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank MMDB PDB Article PubMed
| 0.000340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric analysis |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Pteridine reductase 1
(Leishmania major) | BDBM50398391
(CHEMBL2178602)Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1 Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of Leishmania major PTR1 by spectrophotometric assay |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Pteridine reductase 1
(Leishmania major) | BDBM50398394
(CHEMBL1232702)Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1 Show InChI InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of Leishmania major PTR1 by spectrophotometric assay |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Pteridine reductase 1
(Leishmania major) | BDBM50398392
(CHEMBL2178603)Show SMILES CCc1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1C(=O)N1CCC(CC1)C(=O)OC Show InChI InChI=1S/C23H28N8O3/c1-3-13-4-5-15(10-17(13)21(32)31-8-6-14(7-9-31)22(33)34-2)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of Leishmania major PTR1 by spectrophotometric assay |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Pteridine reductase 1
(Leishmania major) | BDBM50398390
(CHEMBL2177120)Show SMILES CCc1cc(ccc1NCc1cnc2nc(N)nc(N)c2n1)C(=O)N1CCC(CC1)C(=O)OC Show InChI InChI=1S/C23H28N8O3/c1-3-13-10-15(21(32)31-8-6-14(7-9-31)22(33)34-2)4-5-17(13)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 78 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of Leishmania major PTR1 by spectrophotometric assay |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Pteridine reductase 1
(Leishmania major) | BDBM50398395
(CHEMBL1232399)Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1 Show InChI InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of Leishmania major PTR1 by spectrophotometric assay |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Pteridine reductase 1
(Leishmania major) | BDBM50398389
(CHEMBL2178601)Show SMILES CCOC(=O)CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)OC Show InChI InChI=1S/C25H30N8O5/c1-3-38-19(34)14-33(13-17-12-28-22-20(29-17)21(26)30-25(27)31-22)18-6-4-15(5-7-18)23(35)32-10-8-16(9-11-32)24(36)37-2/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H4,26,27,28,30,31) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of Leishmania major PTR1 by spectrophotometric assay |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Pteridine reductase 1
(Leishmania major) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of Leishmania major PTR1 by spectrophotometric assay |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Pteridine reductase 1
(Leishmania major) | BDBM50398396
(CHEMBL2178600)Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cn1 Show InChI InChI=1S/C20H23N9O3/c1-32-19(31)11-4-6-29(7-5-11)18(30)14-3-2-12(8-24-14)23-9-13-10-25-17-15(26-13)16(21)27-20(22)28-17/h2-3,8,10-11,23H,4-7,9H2,1H3,(H4,21,22,25,27,28) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of Leishmania major PTR1 by spectrophotometric assay |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Pteridine reductase 1
(Leishmania major) | BDBM50398393
(CHEMBL2178599)Show SMILES NC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1 Show InChI InChI=1S/C20H23N9O2/c21-16-15-18(28-20(23)27-16)25-10-14(26-15)9-24-13-3-1-12(2-4-13)19(31)29-7-5-11(6-8-29)17(22)30/h1-4,10-11,24H,5-9H2,(H2,22,30)(H4,21,23,25,27,28) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of Leishmania major PTR1 by spectrophotometric assay |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50398388
(CHEMBL2178604)Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 590 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric analysis |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| 600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of human TS by spectrophotometric analysis |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50398394
(CHEMBL1232702)Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1 Show InChI InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric analysis |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Pteridine reductase 1
(Leishmania major) | BDBM50398388
(CHEMBL2178604)Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.17E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of Leishmania major PTR1 by spectrophotometric assay |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50398391
(CHEMBL2178602)Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1 Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.33E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric analysis |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50398392
(CHEMBL2178603)Show SMILES CCc1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1C(=O)N1CCC(CC1)C(=O)OC Show InChI InChI=1S/C23H28N8O3/c1-3-13-4-5-15(10-17(13)21(32)31-8-6-14(7-9-31)22(33)34-2)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.68E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric analysis |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50398395
(CHEMBL1232399)Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1 Show InChI InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric analysis |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50398393
(CHEMBL2178599)Show SMILES NC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1 Show InChI InChI=1S/C20H23N9O2/c21-16-15-18(28-20(23)27-16)25-10-14(26-15)9-24-13-3-1-12(2-4-13)19(31)29-7-5-11(6-8-29)17(22)30/h1-4,10-11,24H,5-9H2,(H2,22,30)(H4,21,23,25,27,28) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.54E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric analysis |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50398391
(CHEMBL2178602)Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1 Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 6.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universita` degli Studi di Sassari
Curated by ChEMBL
| Assay Description Inhibition of human TS by spectrophotometric analysis |
J Med Chem 55: 8318-29 (2012)
Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292729
((7R,8R)-N-(3-iodophenyl)-7,8-bis(methoxymethyl)-7,...)Show SMILES COC[C@H]1Oc2cc3ncnc(Nc4cccc(I)c4)c3cc2O[C@@H]1COC |r| Show InChI InChI=1S/C20H20IN3O4/c1-25-9-18-19(10-26-2)28-17-8-15-14(7-16(17)27-18)20(23-11-22-15)24-13-5-3-4-12(21)6-13/h3-8,11,18-19H,9-10H2,1-2H3,(H,22,23,24)/t18-,19-/m1/s1 | PDB MMDB
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| n/a | n/a | 1.66 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM4567
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22) | PDB MMDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50102093
((6,7-Dimethoxy-quinazolin-4-yl)-m-tolyl-amine | 6,...)Show InChI InChI=1S/C17H17N3O2/c1-11-5-4-6-12(7-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17/h4-10H,1-3H3,(H,18,19,20) | PDB MMDB
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| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM4568
(4-anilinoquinazoline deriv. 10a | N-{4-[(3-bromoph...)Show SMILES CN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 Show InChI InChI=1S/C20H18BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3,5-6,8-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25) | PDB MMDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292731
((R)-1-((4-(3-chloro-4-fluorophenylamino)-7-methoxy...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CC[C@H](C1)C(N)=O |r| Show InChI InChI=1S/C21H21ClFN5O2/c1-30-19-8-18-15(6-13(19)10-28-5-4-12(9-28)20(24)29)21(26-11-25-18)27-14-2-3-17(23)16(22)7-14/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H2,24,29)(H,25,26,27)/t12-/m1/s1 | PDB MMDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292732
((R)-N-((4-(3-chloro-4-fluorophenylamino)-7-methoxy...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CNC(=O)[C@H]1CCCCN1C |r| Show InChI InChI=1S/C23H25ClFN5O2/c1-30-8-4-3-5-20(30)23(31)26-12-14-9-16-19(11-21(14)32-2)27-13-28-22(16)29-15-6-7-18(25)17(24)10-15/h6-7,9-11,13,20H,3-5,8,12H2,1-2H3,(H,26,31)(H,27,28,29)/t20-/m1/s1 | PDB MMDB
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Similars
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292734
((S)-2-(((4-(3-chloro-4-fluorophenylamino)-7-methox...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C)[C@@H](C)C(N)=O |r| Show InChI InChI=1S/C20H21ClFN5O2/c1-11(19(23)28)27(2)9-12-6-14-17(8-18(12)29-3)24-10-25-20(14)26-13-4-5-16(22)15(21)7-13/h4-8,10-11H,9H2,1-3H3,(H2,23,28)(H,24,25,26)/t11-/m0/s1 | PDB MMDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM4566
(4-anilinoquinazoline deriv. 1 | CHEMBL91867 | N-{4...)Show InChI InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23) | PDB MMDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292730
(CHEMBL460736 | N-(4-(3-bromophenylamino)-1,7-napht...)Show SMILES CN(N)C\C=C\C(=O)Nc1cc2c(Nc3cccc(Br)c3)ccnc2cn1 Show InChI InChI=1S/C19H19BrN6O/c1-26(21)9-3-6-19(27)25-18-11-15-16(7-8-22-17(15)12-23-18)24-14-5-2-4-13(20)10-14/h2-8,10-12H,9,21H2,1H3,(H,22,24)(H,23,25,27)/b6-3+ | PDB MMDB
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| n/a | n/a | 8.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292733
((R)-2-(((4-(3-chloro-4-fluorophenylamino)-7-methox...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C)[C@H](C)C(N)=O |r| Show InChI InChI=1S/C20H21ClFN5O2/c1-11(19(23)28)27(2)9-12-6-14-17(8-18(12)29-3)24-10-25-20(14)26-13-4-5-16(22)15(21)7-13/h4-8,10-11H,9H2,1-3H3,(H2,23,28)(H,24,25,26)/t11-/m1/s1 | PDB MMDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292728
((7R,8R)-N-(3-chlorophenyl)-7,8-bis(methoxymethyl)-...)Show SMILES COC[C@H]1Oc2cc3ncnc(Nc4cccc(Cl)c4)c3cc2O[C@@H]1COC |r| Show InChI InChI=1S/C20H20ClN3O4/c1-25-9-18-19(10-26-2)28-17-8-15-14(7-16(17)27-18)20(23-11-22-15)24-13-5-3-4-12(21)6-13/h3-8,11,18-19H,9-10H2,1-2H3,(H,22,23,24)/t18-,19-/m1/s1 | PDB MMDB
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| n/a | n/a | 10.1 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5445
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) | PDB MMDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5447
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) | PDB MMDB
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| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292739
(CHEMBL472943 | N-(4-(3-chloro-4-fluorophenylamino)...)Show SMILES COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\C(C)N(C)C Show InChI InChI=1S/C23H24ClFN4O2/c1-14(29(2)3)5-8-23(30)28-21-12-16-19(9-10-26-20(16)13-22(21)31-4)27-15-6-7-18(25)17(24)11-15/h5-14H,1-4H3,(H,26,27)(H,28,30)/b8-5+ | PDB MMDB
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| Article PubMed
| n/a | n/a | 5.22E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292737
(CHEMBL472743 | N-(4-(3-bromophenylamino)-8-methoxy...)Show SMILES COc1cc(NC(=O)\C=C\CN2CCOCC2)cc2c(Nc3cccc(Br)c3)ccnc12 Show InChI InChI=1S/C24H25BrN4O3/c1-31-22-16-19(28-23(30)6-3-9-29-10-12-32-13-11-29)15-20-21(7-8-26-24(20)22)27-18-5-2-4-17(25)14-18/h2-8,14-16H,9-13H2,1H3,(H,26,27)(H,28,30)/b6-3+ | PDB MMDB
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| n/a | n/a | 5.39E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292742
(3-((2,6-dichlorophenoxy)methyl)-5-((4-(4-(trifluor...)Show SMILES FC(F)(F)c1ccc(cc1)-n1cnnc1SCc1nc(COc2c(Cl)cccc2Cl)no1 Show InChI InChI=1S/C19H12Cl2F3N5O2S/c20-13-2-1-3-14(21)17(13)30-8-15-26-16(31-28-15)9-32-18-27-25-10-29(18)12-6-4-11(5-7-12)19(22,23)24/h1-7,10H,8-9H2 | PDB MMDB
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| Article PubMed
| n/a | n/a | 6.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292741
(CHEMBL490687 | N-(4-(3-chloro-4-fluorophenylamino)...)Show SMILES CCc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\C Show InChI InChI=1S/C21H19ClFN3O/c1-3-5-21(27)26-19-12-15-18(8-9-24-20(15)10-13(19)4-2)25-14-6-7-17(23)16(22)11-14/h3,5-12H,4H2,1-2H3,(H,24,25)(H,26,27)/b5-3+ | PDB MMDB
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| n/a | n/a | 7.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292736
(CHEMBL473141 | N-(4-(3-bromophenylamino)-7-ethoxyq...)Show SMILES CCOc1cc2nccc(Nc3cccc(Br)c3)c2cc1NC(=O)\C=C\CN1CCOCC1 Show InChI InChI=1S/C25H27BrN4O3/c1-2-33-24-17-22-20(21(8-9-27-22)28-19-6-3-5-18(26)15-19)16-23(24)29-25(31)7-4-10-30-11-13-32-14-12-30/h3-9,15-17H,2,10-14H2,1H3,(H,27,28)(H,29,31)/b7-4+ | PDB MMDB
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| Article PubMed
| n/a | n/a | 1.03E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292740
(CHEMBL514771 | N-(4-(3-chloro-4-fluorophenylamino)...)Show SMILES COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\C(C)N1CCOCC1 Show InChI InChI=1S/C25H26ClFN4O3/c1-16(31-9-11-34-12-10-31)3-6-25(32)30-23-14-18-21(7-8-28-22(18)15-24(23)33-2)29-17-4-5-20(27)19(26)13-17/h3-8,13-16H,9-12H2,1-2H3,(H,28,29)(H,30,32)/b6-3+ | PDB MMDB
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| n/a | n/a | 1.06E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292743
(CHEMBL461782 | ethyl 3-(4-bromo-5-chlorothiophene-...)Show SMILES CCOC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(Br)c(Cl)s2)c1 Show InChI InChI=1S/C17H18BrClN2O5S2/c1-2-26-17(22)11-3-4-14(21-5-7-25-8-6-21)13(9-11)20-28(23,24)15-10-12(18)16(19)27-15/h3-4,9-10,20H,2,5-8H2,1H3 | PDB MMDB
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| Article PubMed
| n/a | n/a | 1.11E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292738
(CHEMBL472942 | N-(4-(3-chloro-4-fluorophenylamino)...)Show SMILES COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CCOCC1 Show InChI InChI=1S/C24H24ClFN4O3/c1-32-23-15-21-17(20(6-7-27-21)28-16-4-5-19(26)18(25)13-16)14-22(23)29-24(31)3-2-8-30-9-11-33-12-10-30/h2-7,13-15H,8-12H2,1H3,(H,27,28)(H,29,31)/b3-2+ | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.36E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50292735
(CHEMBL514014 | N4-(3-bromophenyl)-6-(3,4,5-trimeth...)Show SMILES COc1cc(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc(OC)c1OC Show InChI InChI=1S/C22H22BrN5O3/c1-29-17-8-12(9-18(30-2)19(17)31-3)7-15-11-16-20(27-22(24)28-21(16)26-15)25-14-6-4-5-13(23)10-14/h4-6,8-11H,7H2,1-3H3,(H4,24,25,26,27,28) | 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 | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50247802
(CHEMBL474538 | N4-(3-bromophenyl)-2-(naphthalen-1-...)Show SMILES Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3cccc4ccccc34)[nH]c2n1 Show InChI InChI=1S/C23H18BrN5/c24-16-8-4-9-17(12-16)26-21-20-13-18(27-22(20)29-23(25)28-21)11-15-7-3-6-14-5-1-2-10-19(14)15/h1-10,12-13H,11H2,(H4,25,26,27,28,29) | 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 | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description Inhibition of human recombinant EGFR |
J Med Chem 52: 964-75 (2009)
Article DOI: 10.1021/jm800829v BindingDB Entry DOI: 10.7270/Q27W6C7Q |
More data for this Ligand-Target Pair | |