Found 134 hits with Last Name = 'tisi' and Initial = 'd' Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Bcl2-associated agonist of cell death
(Homo sapiens (Human)) | BDBM50270877
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| <0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to BH3 binding groove of BclXL |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50221972
((2S,3S)-2-(4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)p...)Show SMILES CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2ncnn2c1 |r| Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to DPP4 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Receptor-type tyrosine-protein phosphatase beta
(Homo sapiens (Human)) | BDBM50270587
(5-(3-Cyclohexyl-4'-fluoro-2'-trifluoromethyl-biphe...)Show SMILES OC(=O)c1cc(on1)-c1ccc(cc1C1CCCCC1)-c1ccc(F)cc1C(F)(F)F Show InChI InChI=1S/C23H19F4NO3/c24-15-7-9-16(19(11-15)23(25,26)27)14-6-8-17(21-12-20(22(29)30)28-31-21)18(10-14)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,29,30) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of PtpB |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50178428
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)Show InChI InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1 | 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
| MMDB PDB Article PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to DPP4 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Queuine tRNA-ribosyltransferase catalytic subunit 1
(Homo sapiens (Human)) | BDBM50240341
(2-AMINOQUINAZOLIN-4(3H)-ONE | 2-Amino-quinazolin-4...)Show InChI InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
Patents
| Article PubMed
| 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of TGT |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Queuine tRNA-ribosyltransferase catalytic subunit 1
(Homo sapiens (Human)) | BDBM50271082
(4-(4-methoxyphenethyl)-6-amino-3H-imidazo[4,5-g]qu...)Show SMILES COc1ccc(CCc2c3[nH]cnc3cc3c2nc(N)[nH]c3=O)cc1 Show InChI InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid UniChem
| Article PubMed
| 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of TGT |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50226527
(CHEMBL107251 | N-(3-(AMINOMETHYL)BENZYL)ACETAMIDIN...)Show InChI InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MMDB PC cid PC sid UniChem
Patents
Similars
| MMDB Article PubMed
| 7.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity nNOS |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM13534
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | 7.0 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM27083
(1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmeth...)Show SMILES Fc1cccc(F)c1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H21F2N7O2/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | 7.0 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Aurora kinase B
(Homo sapiens (Human)) | BDBM27083
(1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmeth...)Show SMILES Fc1cccc(F)c1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H21F2N7O2/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | 8.5 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM27082
(1-(2-fluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-...)Show SMILES Fc1ccccc1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H22FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,24,29)(H,25,26)(H2,27,28,31) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | 7.0 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Phenylethanolamine N-methyltransferase
(Homo sapiens (Human)) | BDBM13014
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2 | 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
| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of PNMT |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM27079
(N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1 Show InChI InChI=1S/C22H22N6O2/c29-22(16-4-2-1-3-5-16)26-19-13-23-27-20(19)21-24-17-7-6-15(12-18(17)25-21)14-28-8-10-30-11-9-28/h1-7,12-13H,8-11,14H2,(H,23,27)(H,24,25)(H,26,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | 7.0 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Prothrombin
(Homo sapiens (Human)) | BDBM12589
((2R,3S)-3-({[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)...)Show SMILES COc1ccc(cc1)S(=O)(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NCc1cc(Cl)ccc1-n1cnnn1 |r| Show InChI InChI=1S/C25H27ClN6O4S/c1-36-21-8-10-22(11-9-21)37(34,35)29-16-25(33)23(13-18-5-3-2-4-6-18)27-15-19-14-20(26)7-12-24(19)32-17-28-30-31-32/h2-12,14,17,23,25,27,29,33H,13,15-16H2,1H3/t23-,25+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of thrombin |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50176510
((S)-4-oxo-3-(2-((4-(quinoxalin-2-ylamino)benzamido...)Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1)C=O |r| Show InChI InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of caspase 1 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase B
(Homo sapiens (Human)) | BDBM27084
(1-cyclohexyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3...)Show SMILES O=C(NC1CCCCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H29N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h6-7,12-13,16H,1-5,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | 8.5 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM27084
(1-cyclohexyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3...)Show SMILES O=C(NC1CCCCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H29N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h6-7,12-13,16H,1-5,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | 7.0 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM27078
(N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ben...)Show InChI InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| DrugBank MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| n/a | n/a | 5.90 | n/a | n/a | n/a | n/a | 7.0 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM27080
(4-fluoro-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-ben...)Show SMILES Fc1ccc(cc1)C(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | 7.0 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Aurora kinase B
(Homo sapiens (Human)) | BDBM27082
(1-(2-fluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-...)Show SMILES Fc1ccccc1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H22FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,24,29)(H,25,26)(H2,27,28,31) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | 8.5 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM27086
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)Show SMILES O=C(NC1CCOCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C21H27N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h1-2,11-12,15H,3-10,13H2,(H,22,27)(H,24,25)(H2,23,26,29) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | 8.5 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM27081
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1ccccc1 Show InChI InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | 7.0 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM27085
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1cccnc1 Show InChI InChI=1S/C21H22N8O2/c30-21(24-15-2-1-5-22-11-15)27-18-12-23-28-19(18)20-25-16-4-3-14(10-17(16)26-20)13-29-6-8-31-9-7-29/h1-5,10-12H,6-9,13H2,(H,23,28)(H,25,26)(H2,24,27,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | 7.0 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Aurora kinase B
(Homo sapiens (Human)) | BDBM27079
(N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1 Show InChI InChI=1S/C22H22N6O2/c29-22(16-4-2-1-3-5-16)26-19-13-23-27-20(19)21-24-17-7-6-15(12-18(17)25-21)14-28-8-10-30-11-9-28/h1-7,12-13H,8-11,14H2,(H,23,27)(H,24,25)(H,26,29) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | 8.5 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
DNA ligase
(Staphylococcus aureus) | BDBM50444582
(CHEMBL3099715)Show InChI InChI=1S/C13H11F3N6O/c14-13(15,16)9-5-10(18-3-4-23)20-12(19-9)11-7-1-2-17-6-8(7)21-22-11/h1-2,5-6,23H,3-4H2,(H,21,22)(H,18,19,20) | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us... |
ACS Med Chem Lett 4: 1208-12 (2013)
Article DOI: 10.1021/ml4003277 BindingDB Entry DOI: 10.7270/Q2J967V2 |
More data for this Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM13534
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | 8.5 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Methionine aminopeptidase 2
(Homo sapiens (Human)) | BDBM17462
(1,2,3-triazole analogue, 18 | 5-(3-methylphenyl)-1...)Show InChI InChI=1S/C9H9N3/c1-7-3-2-4-8(5-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of MetAp2 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM11558
((3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1...)Show SMILES N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F |r| Show InChI InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to DPP4 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase B
(Homo sapiens (Human)) | BDBM27085
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1cccnc1 Show InChI InChI=1S/C21H22N8O2/c30-21(24-15-2-1-5-22-11-15)27-18-12-23-28-19(18)20-25-16-4-3-14(10-17(16)26-20)13-29-6-8-31-9-7-29/h1-5,10-12H,6-9,13H2,(H,23,28)(H,25,26)(H2,24,27,30) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | 8.5 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM27086
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)Show SMILES O=C(NC1CCOCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C21H27N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h1-2,11-12,15H,3-10,13H2,(H,22,27)(H,24,25)(H2,23,26,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | 7.0 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Phenylethanolamine N-methyltransferase
(Homo sapiens (Human)) | BDBM50240934
(3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,...)Show InChI InChI=1S/C13H17F3N2O3S/c14-13(15,16)3-4-18-22(20,21)12-2-1-9-5-11(8-19)17-7-10(9)6-12/h1-2,6,11,17-19H,3-5,7-8H2 | 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 | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of PNMT |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM27078
(N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ben...)Show InChI InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| DrugBank MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex
| Assay Description CDK2/cyclinA activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1. ... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase B
(Homo sapiens (Human)) | BDBM27081
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1ccccc1 Show InChI InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | 8.5 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM13344
(N-[4-Chloro-3-(3-pyridinyloxymethyl)phenyl]-3-fluo...)Show SMILES Fc1cc(cc(c1)C(=O)Nc1ccc(Cl)c(COc2cccnc2)c1)N1CCOCC1 Show InChI InChI=1S/C23H21ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-14H,6-9,15H2,(H,27,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| MMDB PC cid PC sid PDB UniChem
Patents
| MMDB PDB Article PubMed
| n/a | n/a | 65 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Astex
| Assay Description IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab... |
J Med Chem 48: 414-26 (2005)
Article DOI: 10.1021/jm049575n BindingDB Entry DOI: 10.7270/Q26M352S |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM27077
(N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ace...)Show InChI InChI=1S/C12H11N5O/c1-7(18)14-10-6-13-17-11(10)12-15-8-4-2-3-5-9(8)16-12/h2-6H,1H3,(H,13,17)(H,14,18)(H,15,16) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | 7.0 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Urokinase-type plasminogen activator
(Homo sapiens (Human)) | BDBM50231528
(4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-(piperidi...)Show SMILES CCOc1c(Cl)cc(cc1NC(=O)c1cc(C)c(OCCN)c(C)c1)N1CCCCC1 Show InChI InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 72 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of uPA |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase B
(Homo sapiens (Human)) | BDBM27080
(4-fluoro-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-ben...)Show SMILES Fc1ccc(cc1)C(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 75 | n/a | n/a | n/a | n/a | 8.5 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50270611
(4-(6,7-Dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-pip...)Show SMILES COc1cc2[nH]c3ncnc(N4CCN(CC4)C(=S)Nc4ccc(cc4)S(=O)(=O)Nc4ncccn4)c3c2cc1OC Show InChI InChI=1S/C27H27N9O4S2/c1-39-21-14-19-20(15-22(21)40-2)33-24-23(19)25(31-16-30-24)35-10-12-36(13-11-35)27(41)32-17-4-6-18(7-5-17)42(37,38)34-26-28-8-3-9-29-26/h3-9,14-16H,10-13H2,1-2H3,(H,32,41)(H,28,29,34)(H,30,31,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| Article PubMed
| n/a | n/a | 94 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of aurora kinase A |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM27079
(N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1 Show InChI InChI=1S/C22H22N6O2/c29-22(16-4-2-1-3-5-16)26-19-13-23-27-20(19)21-24-17-7-6-15(12-18(17)25-21)14-28-8-10-30-11-9-28/h1-7,12-13H,8-11,14H2,(H,23,27)(H,24,25)(H,26,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex
| Assay Description CDK2/cyclinA activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1. ... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM27083
(1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmeth...)Show SMILES Fc1cccc(F)c1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H21F2N7O2/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex
| Assay Description CDK2/cyclinA activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1. ... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM27085
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1cccnc1 Show InChI InChI=1S/C21H22N8O2/c30-21(24-15-2-1-5-22-11-15)27-18-12-23-28-19(18)20-25-16-4-3-14(10-17(16)26-20)13-29-6-8-31-9-7-29/h1-5,10-12H,6-9,13H2,(H,23,28)(H,25,26)(H2,24,27,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex
| Assay Description CDK2/cyclinA activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1. ... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM27078
(N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ben...)Show InChI InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| DrugBank MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 180 | n/a | n/a | n/a | n/a | 8.5 | 22 |
Astex
| Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50176515
((S)-4-oxo-3-(6-(4-(quinoxalin-2-ylamino)benzamido)...)Show SMILES OC(=O)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C=O |r| Show InChI InChI=1S/C25H27N5O5/c31-16-19(14-24(33)34)29-23(32)8-2-1-5-13-26-25(35)17-9-11-18(12-10-17)28-22-15-27-20-6-3-4-7-21(20)30-22/h3-4,6-7,9-12,15-16,19H,1-2,5,8,13-14H2,(H,26,35)(H,28,30)(H,29,32)(H,33,34)/t19-/m0/s1 | 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 | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of caspase 1 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM13354
(3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-(4-chl...)Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1ccccc1 Show InChI InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 196 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Astex
| Assay Description IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab... |
J Med Chem 48: 414-26 (2005)
Article DOI: 10.1021/jm049575n BindingDB Entry DOI: 10.7270/Q26M352S |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
DNA ligase
(Staphylococcus aureus) | BDBM50444581
(CHEMBL3099713)Show InChI InChI=1S/C12H7F3N4/c13-12(14,15)10-3-1-2-8(17-10)11-7-4-5-16-6-9(7)18-19-11/h1-6H,(H,18,19) | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us... |
ACS Med Chem Lett 4: 1208-12 (2013)
Article DOI: 10.1021/ml4003277 BindingDB Entry DOI: 10.7270/Q2J967V2 |
More data for this Ligand-Target Pair | |
DNA ligase
(Staphylococcus aureus) | BDBM50444580
(CHEMBL3099714)Show InChI InChI=1S/C14H12F3N5O/c15-14(16,17)12-6-8(19-3-4-23)5-10(20-12)13-9-1-2-18-7-11(9)21-22-13/h1-2,5-7,23H,3-4H2,(H,19,20)(H,21,22) | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us... |
ACS Med Chem Lett 4: 1208-12 (2013)
Article DOI: 10.1021/ml4003277 BindingDB Entry DOI: 10.7270/Q2J967V2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM27082
(1-(2-fluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-...)Show SMILES Fc1ccccc1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H22FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,24,29)(H,25,26)(H2,27,28,31) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex
| Assay Description CDK2/cyclinA activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1. ... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM27078
(N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ben...)Show InChI InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| DrugBank MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex
| Assay Description CDK1/cyclinB activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1. ... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM27083
(1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmeth...)Show SMILES Fc1cccc(F)c1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H21F2N7O2/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 290 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex
| Assay Description CDK1/cyclinB activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1. ... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM27085
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1cccnc1 Show InChI InChI=1S/C21H22N8O2/c30-21(24-15-2-1-5-22-11-15)27-18-12-23-28-19(18)20-25-16-4-3-14(10-17(16)26-20)13-29-6-8-31-9-7-29/h1-5,10-12H,6-9,13H2,(H,23,28)(H,25,26)(H2,24,27,30) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 290 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex
| Assay Description CDK1/cyclinB activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1. ... |
J Med Chem 52: 379-88 (2009)
Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7 |
More data for this Ligand-Target Pair | |