Found 277 hits with Last Name = 'martins' and Initial = 'v' 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 |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50239422
(CHEMBL234346)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(O)=O |r| Show InChI InChI=1S/C19H34N4O5/c1-6-11(4)15(19(27)28)22-17(25)13-8-7-9-23(13)18(26)14(10(2)3)21-16(24)12(5)20/h10-15H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.0170 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with XIAP BIR3 domain (unknown origin) by fluorescence polarization assay |
J Med Chem 60: 4611-4625 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01877 BindingDB Entry DOI: 10.7270/Q2KK9DX7 |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450049
(CHEMBL4166057)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C31H44FN5O3/c1-20-13-35(26(12-33-20)14-36-21(2)17-40-18-22(36)3)15-29(39)37-19-31(4,5)30-28(37)11-24(27(16-38)34-30)10-23-6-8-25(32)9-7-23/h6-9,11,20-22,26,33,38H,10,12-19H2,1-5H3/t20-,21-,22-,26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450044
(CHEMBL4167141)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)28-26(36)11-23(29(38)33-28)10-22-6-8-24(31)9-7-22/h6-9,11,19-21,25,32H,10,12-18H2,1-5H3,(H,33,38)/t19-,20-,21-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.130 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450038
(CHEMBL4171490)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3c(cccc3F)C2=O)CN1 |r| Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(22(12-35-18)14-39-15-24-23(30(39)42)5-4-6-25(24)33)16-28(41)40-17-31(2,3)29-27(40)11-21(36-37-29)9-19-7-8-20(32)10-26(19)34/h4-8,10-11,18,22,35H,9,12-17H2,1-3H3/t18-,22-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.170 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450047
(CHEMBL4169478)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C31H44FN5O3/c1-20-14-35(26(13-33-20)15-36-21(2)17-40-18-22(36)3)16-28(38)37-19-31(4,5)29-27(37)12-24(30(39)34(29)6)11-23-7-9-25(32)10-8-23/h7-10,12,20-22,26,33H,11,13-19H2,1-6H3/t20-,21-,22-,26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450043
(CHEMBL4166607)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O2/c1-20-14-34(26(13-32-20)15-35-21(2)17-38-18-22(35)3)16-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22-,26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.190 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450037
(CHEMBL4164271)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3cc(F)ccc3C2=O)CN1 |r| Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(24(12-35-18)15-39-14-20-8-21(32)6-7-25(20)30(39)42)16-28(41)40-17-31(2,3)29-27(40)11-23(36-37-29)9-19-4-5-22(33)10-26(19)34/h4-8,10-11,18,24,35H,9,12-17H2,1-3H3/t18-,24-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450046
(CHEMBL4173974)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.220 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50239422
(CHEMBL234346)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(O)=O |r| Show InChI InChI=1S/C19H34N4O5/c1-6-11(4)15(19(27)28)22-17(25)13-8-7-9-23(13)18(26)14(10(2)3)21-16(24)12(5)20/h10-15H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.320 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay |
J Med Chem 60: 4611-4625 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01877 BindingDB Entry DOI: 10.7270/Q2KK9DX7 |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50239425
(CHEMBL4064619)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1 |r| Show InChI InChI=1S/C29H40FN5O2/c1-20-15-34(25(14-31-20)16-33-9-10-37-18-21(33)2)17-27(36)35-19-29(3,4)28-26(35)12-23(13-32-28)11-22-5-7-24(30)8-6-22/h5-8,12-13,20-21,25,31H,9-11,14-19H2,1-4H3/t20-,21-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.320 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450039
(CHEMBL4160872)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1 |r| Show InChI InChI=1S/C31H34F2N6O2/c1-19-14-37(24(13-34-19)16-38-15-21-6-4-5-7-25(21)30(38)41)17-28(40)39-18-31(2,3)29-27(39)12-23(35-36-29)10-20-8-9-22(32)11-26(20)33/h4-9,11-12,19,24,34H,10,13-18H2,1-3H3/t19-,24-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50441356
(CHEMBL2431768)Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450054
(CHEMBL4159232)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4O)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-28(38)36-18-30(4,5)29-26(36)9-22(11-33-29)8-23-6-7-24(31)10-27(23)37/h6-7,9-11,19-21,25,32,37H,8,12-18H2,1-5H3/t19-,20-,21-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.590 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450042
(CHEMBL4168197)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O2/c1-20-14-34(26(13-32-20)15-35-21(2)17-38-18-22(35)3)16-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22+,26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.620 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450048
(CHEMBL4177336)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(=O)n(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O3/c1-20-12-33(25(11-32-20)14-35-21(2)17-39-18-22(35)3)16-29(38)36-19-30(4,5)26-10-28(37)34(15-27(26)36)13-23-6-8-24(31)9-7-23/h6-10,15,20-22,25,32H,11-14,16-19H2,1-5H3/t20-,21-,22-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450051
(CHEMBL4174922)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccc(F)cc3C2=O)CN1 |r| Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(24(12-35-18)15-39-14-20-5-7-21(32)9-25(20)30(39)42)16-28(41)40-17-31(2,3)29-27(40)11-23(36-37-29)8-19-4-6-22(33)10-26(19)34/h4-7,9-11,18,24,35H,8,12-17H2,1-3H3/t18-,24-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.740 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50450047
(CHEMBL4169478)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C31H44FN5O3/c1-20-14-35(26(13-33-20)15-36-21(2)17-40-18-22(36)3)16-28(38)37-19-31(4,5)29-27(37)12-24(30(39)34(29)6)11-23-7-9-25(32)10-8-23/h7-10,12,20-22,26,33H,11,13-19H2,1-6H3/t20-,21-,22-,26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.830 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ... |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450050
(CHEMBL4167717)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3cc(ccc3C2=O)C#N)CN1 |r| Show InChI InChI=1S/C32H33F2N7O2/c1-19-14-39(25(13-36-19)16-40-15-22-8-20(12-35)4-7-26(22)31(40)43)17-29(42)41-18-32(2,3)30-28(41)11-24(37-38-30)9-21-5-6-23(33)10-27(21)34/h4-8,10-11,19,25,36H,9,13-18H2,1-3H3/t19-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM418177
(2-[(1R)-5-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...)Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)CN1[C@H](C)c2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI InChI=1S/C29H31ClFN5O5/c1-16-22-4-3-17(27-24(30)13-32-29(35-27)33-20-5-7-41-8-6-20)11-23(22)28(39)36(16)14-26(38)34-25(15-37)18-9-19(31)12-21(10-18)40-2/h3-4,9-13,16,20,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM50573875
(CHEMBL4869086)Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM417999
(US10457669, Example 675 | US11001575, Example 675)Show SMILES COc1cccc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI InChI=1S/C29H32ClN5O5/c1-17(27(37)33-25(16-36)18-4-3-5-22(12-18)39-2)35-15-20-7-6-19(13-23(20)28(35)38)26-24(30)14-31-29(34-26)32-21-8-10-40-11-9-21/h3-7,12-14,17,21,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t17-,25-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450053
(CHEMBL4175992)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1 |r| Show InChI InChI=1S/C32H36FN5O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3/t21-,26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450058
(CHEMBL4159806)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccc(cc3C2=O)C#N)CN1 |r| Show InChI InChI=1S/C32H33F2N7O2/c1-19-14-39(25(13-36-19)16-40-15-22-5-4-20(12-35)8-26(22)31(40)43)17-29(42)41-18-32(2,3)30-28(41)11-24(37-38-30)9-21-6-7-23(33)10-27(21)34/h4-8,10-11,19,25,36H,9,13-18H2,1-3H3/t19-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50450049
(CHEMBL4166057)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C31H44FN5O3/c1-20-13-35(26(12-33-20)14-36-21(2)17-40-18-22(36)3)15-29(39)37-19-31(4,5)30-28(37)11-24(27(16-38)34-30)10-23-6-8-25(32)9-7-23/h6-9,11,20-22,26,33,38H,10,12-19H2,1-5H3/t20-,21-,22-,26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ... |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM50573874
(CHEMBL4873851)Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1ccnc(NC2CCOCC2)n1 |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM418270
((2R)-2-(6-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...)Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cc(F)cc(c1)N1CCN(C)CC1 |r| Show InChI InChI=1S/C33H39ClFN7O4/c1-20(31(44)38-29(19-43)23-13-24(35)16-26(14-23)41-9-7-40(2)8-10-41)42-18-22-4-3-21(15-27(22)32(42)45)30-28(34)17-36-33(39-30)37-25-5-11-46-12-6-25/h3-4,13-17,20,25,29,43H,5-12,18-19H2,1-2H3,(H,38,44)(H,36,37,39)/t20-,29-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM418019
(US10457669, Example 698 | US11001575, Example 698)Show SMILES COc1cc(ccn1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI InChI=1S/C28H31ClN6O5/c1-16(26(37)33-23(15-36)17-5-8-30-24(12-17)39-2)35-14-19-4-3-18(11-21(19)27(35)38)25-22(29)13-31-28(34-25)32-20-6-9-40-10-7-20/h3-5,8,11-13,16,20,23,36H,6-7,9-10,14-15H2,1-2H3,(H,33,37)(H,31,32,34)/t16-,23-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50318595
(6-Bromo-7-[4-(5-methyl-isoxazol-3-ylmethyl)-pipera...)Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(CN3CCOCC3)cc2)no1 Show InChI InChI=1S/C26H30BrN7O2/c1-18-14-21(31-36-18)17-32-6-8-34(9-7-32)24-22(27)15-28-26-23(24)29-25(30-26)20-4-2-19(3-5-20)16-33-10-12-35-13-11-33/h2-5,14-15H,6-13,16-17H2,1H3,(H,28,29,30) | 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 | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description Inhibition of human recombinant Aurora A expressed in baculovirus system |
J Med Chem 53: 5213-28 (2010)
Article DOI: 10.1021/jm100262j BindingDB Entry DOI: 10.7270/Q2GB251P |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM418018
(US10457669, Example 697 | US11001575, Example 697)Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(Nc2cnn(C)n2)ncc1Cl |r| Show InChI InChI=1S/C27H26ClFN8O4/c1-14(25(39)32-22(13-38)17-6-18(29)9-19(7-17)41-3)37-12-16-5-4-15(8-20(16)26(37)40)24-21(28)10-30-27(34-24)33-23-11-31-36(2)35-23/h4-11,14,22,38H,12-13H2,1-3H3,(H,32,39)(H,30,33,34,35)/t14-,22-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Discoidin domain-containing receptor 2
(Homo sapiens (Human)) | BDBM13216
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143 BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM50456355
(CHEMBL4207147 | US11001575, Example 554)Show SMILES COc1cccc(c1)[C@@H](C)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI InChI=1S/C28H30ClN5O4/c1-17(18-4-3-5-22(12-18)37-2)31-25(35)16-34-15-20-7-6-19(13-23(20)27(34)36)26-24(29)14-30-28(33-26)32-21-8-10-38-11-9-21/h3-7,12-14,17,21H,8-11,15-16H2,1-2H3,(H,31,35)(H,30,32,33)/t17-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by... |
J Med Chem 61: 4978-4992 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450057
(CHEMBL4162607)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@H](O)c2ccc(F)cc2)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1/3
(Homo sapiens (Human)) | BDBM50456348
(CHEMBL4212211 | US11001575, Example 683)Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1 |r| Show InChI InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of ERK1/2 phosphorylation in human A375 cells harboring BRAF V600E mutant after 4 hrs by ELISA |
J Med Chem 61: 4978-4992 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450052
(CHEMBL4168144)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1 |r| Show InChI InChI=1S/C31H35FN6O2/c1-20-15-36(25(14-33-20)17-37-16-22-6-4-5-7-26(22)30(37)40)18-28(39)38-19-31(2,3)29-27(38)13-24(34-35-29)12-21-8-10-23(32)11-9-21/h4-11,13,20,25,33H,12,14-19H2,1-3H3/t20-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM50456356
(CHEMBL4209691 | US11001575, Example 674)Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1ccccc1 |r| Show InChI InChI=1S/C28H30ClN5O4/c1-17(26(36)32-24(16-35)18-5-3-2-4-6-18)34-15-20-8-7-19(13-22(20)27(34)37)25-23(29)14-30-28(33-25)31-21-9-11-38-12-10-21/h2-8,13-14,17,21,24,35H,9-12,15-16H2,1H3,(H,32,36)(H,30,31,33)/t17-,24-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by... |
J Med Chem 61: 4978-4992 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM50573872
(CHEMBL4868536)Show SMILES OC[C@@]1(CCc2ccccc12)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM418007
(US10457669, Example 1083 | US10457669, Example 685...)Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI InChI=1S/C29H31ClFN5O5/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM418315
((2R)-2-(3-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...)Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ncc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI InChI=1S/C28H30ClFN6O5/c1-15(26(38)34-24(14-37)16-7-18(30)10-20(8-16)40-2)36-13-23-21(27(36)39)9-17(11-31-23)25-22(29)12-32-28(35-25)33-19-3-5-41-6-4-19/h7-12,15,19,24,37H,3-6,13-14H2,1-2H3,(H,34,38)(H,32,33,35)/t15-,24-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50450046
(CHEMBL4173974)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ... |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50450043
(CHEMBL4166607)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O2/c1-20-14-34(26(13-32-20)15-35-21(2)17-38-18-22(35)3)16-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22-,26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ... |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50318610
(6-Bromo-7-[4-(5-methyl-isoxazol-3-ylmethyl)-pipera...)Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)N2CCN(Cn3cccn3)CC2)no1 Show InChI InChI=1S/C23H29BrN10O/c1-17-13-18(29-35-17)15-30-5-9-32(10-6-30)21-19(24)14-25-22-20(21)27-23(28-22)33-11-7-31(8-12-33)16-34-4-2-3-26-34/h2-4,13-14H,5-12,15-16H2,1H3,(H,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
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description Inhibition of human recombinant Aurora A expressed in baculovirus system |
J Med Chem 53: 5213-28 (2010)
Article DOI: 10.1021/jm100262j BindingDB Entry DOI: 10.7270/Q2GB251P |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50318575
(2-{4-[6-Chloro-2-(4-morpholin-4-ylmethylphenyl)-3H...)Show SMILES Clc1cnc2nc([nH]c2c1N1CCN(CC(=O)Nc2nccs2)CC1)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C26H29ClN8O2S/c27-20-15-29-25-22(23(20)35-8-6-33(7-9-35)17-21(36)30-26-28-5-14-38-26)31-24(32-25)19-3-1-18(2-4-19)16-34-10-12-37-13-11-34/h1-5,14-15H,6-13,16-17H2,(H,28,30,36)(H,29,31,32) | 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 | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research
Curated by ChEMBL
| Assay Description Inhibition of human recombinant Aurora A expressed in baculovirus system |
J Med Chem 53: 5213-28 (2010)
Article DOI: 10.1021/jm100262j BindingDB Entry DOI: 10.7270/Q2GB251P |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM50456348
(CHEMBL4212211 | US11001575, Example 683)Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1 |r| Show InChI InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM50456348
(CHEMBL4212211 | US11001575, Example 683)Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1 |r| Show InChI InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by... |
J Med Chem 61: 4978-4992 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM418226
((2R)-2-(6-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...)Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(n1)N1CCN(C)CC1 |r| Show InChI InChI=1S/C32H39ClN8O4/c1-20(30(43)37-27(19-42)26-4-3-5-28(36-26)40-12-10-39(2)11-13-40)41-18-22-7-6-21(16-24(22)31(41)44)29-25(33)17-34-32(38-29)35-23-8-14-45-15-9-23/h3-7,16-17,20,23,27,42H,8-15,18-19H2,1-2H3,(H,37,43)(H,34,35,38)/t20-,27-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Discoidin domain-containing receptor 2
(Homo sapiens (Human)) | BDBM50112617
(CHEMBL3608786)Show SMILES Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12 Show InChI InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143 BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase 1/3
(Homo sapiens (Human)) | BDBM50456348
(CHEMBL4212211 | US11001575, Example 683)Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1 |r| Show InChI InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of ERK1/2 in human A375 cells harboring BRAF V600E mutant assessed as suppression of RSK phosphorylation after 4 hrs by MSD assay |
J Med Chem 61: 4978-4992 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase 1
(Homo sapiens (Human)) | BDBM50573873
(CHEMBL4870176)Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(Nc2ccnc(OC)c2)ncc1Cl |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5 |
More data for this Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50450037
(CHEMBL4164271)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3cc(F)ccc3C2=O)CN1 |r| Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(24(12-35-18)15-39-14-20-8-21(32)6-7-25(20)30(39)42)16-28(41)40-17-31(2,3)29-27(40)11-23(36-37-29)9-19-4-5-22(33)10-26(19)34/h4-8,10-11,18,24,35H,9,12-17H2,1-3H3/t18-,24-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ... |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450056
(CHEMBL4170539)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@@H](O)c2ccc(F)cc2)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs |
J Med Chem 61: 7314-7329 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00900 BindingDB Entry DOI: 10.7270/Q2TT4THH |
More data for this Ligand-Target Pair | |