Found 5510 hits for monomerid = 7533,7462,7459,7460,7457,7458,7461,12621,13336,13216,13346,13337,13338,13530,13531 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Proto-oncogene tyrosine-protein kinase Src
(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
KEGG
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| DrugBank Article PubMed
| 0.0160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112953 BindingDB Entry DOI: 10.7270/Q2KW5M3J |
More data for this Ligand-Target Pair | |
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
(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
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg
Curated by ChEMBL
| Assay Description Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization... |
Bioorg Med Chem 26: 4014-4024 (2018)
Article DOI: 10.1016/j.bmc.2018.06.027 BindingDB Entry DOI: 10.7270/Q29Z97K0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
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| Article PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB MMDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB MMDB
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| | 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB MMDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02190 BindingDB Entry DOI: 10.7270/Q2BV7MPD |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB
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| | 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02190 BindingDB Entry DOI: 10.7270/Q2BV7MPD |
More data for this Ligand-Target Pair | |
Platelet-derived growth factor receptor alpha
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genomics Institute of the Novartis Research Foundation
Curated by PDSP Ki Database
| |
Proc Natl Acad Sci U S A 103: 3153-8 (2006)
Article DOI: 10.1073/pnas.0511292103 BindingDB Entry DOI: 10.7270/Q21Z430B |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
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| MMDB PDB Article PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02190 BindingDB Entry DOI: 10.7270/Q2BV7MPD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB MMDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Platelet-derived growth factor receptor beta
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genomics Institute of the Novartis Research Foundation
Curated by PDSP Ki Database
| |
Proc Natl Acad Sci U S A 103: 3153-8 (2006)
Article DOI: 10.1073/pnas.0511292103 BindingDB Entry DOI: 10.7270/Q21Z430B |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM7459
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H | PDB MMDB
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| 4.70 | -11.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
Aristotle University of Thessaloniki
Curated by ChEMBL
| Assay Description Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assa... |
Bioorg Med Chem 23: 7219-25 (2015)
Article DOI: 10.1016/j.bmc.2015.10.018 BindingDB Entry DOI: 10.7270/Q2862J84 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit&aagrov; degli Studi di Siena
Curated by PDSP Ki Database
| |
Bioorg Med Chem Lett 18: 1207-11 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.112 BindingDB Entry DOI: 10.7270/Q23R0RF2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Siena
Curated by ChEMBL
| Assay Description Inhibition of human recombinant c-Abl by filter-binding assay |
J Med Chem 54: 2610-26 (2011)
Article DOI: 10.1021/jm1012819 BindingDB Entry DOI: 10.7270/Q28K79F5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Genova
Curated by ChEMBL
| Assay Description Inhibition of human recombinant Abl by filter-binding assay |
Eur J Med Chem 43: 2665-76 (2008)
Article DOI: 10.1016/j.ejmech.2008.01.034 BindingDB Entry DOI: 10.7270/Q23J3CS2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of California-San Francisco
Curated by ChEMBL
| Assay Description Inhibition of Bcr-Abl |
Chem Biol 12: 621-37 (2005)
Article DOI: 10.1016/j.chembiol.2005.04.011 BindingDB Entry DOI: 10.7270/Q2R49RR6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
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Similars
| Article PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genomics Institute of the Novartis Research Foundation
Curated by PDSP Ki Database
| |
Proc Natl Acad Sci U S A 103: 3153-8 (2006)
Article DOI: 10.1073/pnas.0511292103 BindingDB Entry DOI: 10.7270/Q21Z430B |
More data for this Ligand-Target Pair | |
Cytochrome P450 1B1
(Homo sapiens (Human)) | BDBM7461
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H | PDB MMDB
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| Article PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Crete
Curated by ChEMBL
| Assay Description Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin |
Bioorg Med Chem 19: 2842-9 (2011)
Article DOI: 10.1016/j.bmc.2011.03.042 BindingDB Entry DOI: 10.7270/Q2V69JXK |
More data for this Ligand-Target Pair | |
Cytochrome P450 1B1
(Homo sapiens (Human)) | BDBM7461
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H | PDB MMDB
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| Article PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratory of Medicinal Chemistry, Endocrinology and Nephrology Unit, CHU de Québec - Research Center, Québec, Québec, Canada; Department of Molecular Medicine, Faculty of Medicine, Université Laval,
Curated by ChEMBL
| Assay Description Inhibition of CYP1B1 (unknown origin) |
Eur J Med Chem 135: 296-306 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.042 BindingDB Entry DOI: 10.7270/Q26Q20QW |
More data for this Ligand-Target Pair | |
Enoyl-acyl-carrier protein reductase
(Plasmodium falciparum) | BDBM7460
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H | PDB MMDB
UniProtKB/TrEMBL
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| Article PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Immunology
Curated by ChEMBL
| Assay Description Inhibition of Plasmodium falciparum ENR in presence of triclosan |
J Med Chem 50: 765-75 (2007)
Article DOI: 10.1021/jm061154d BindingDB Entry DOI: 10.7270/Q2QJ7J4Q |
More data for this Ligand-Target Pair | |
Cytochrome P450 1B1
(Homo sapiens (Human)) | BDBM7460
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H | PDB MMDB
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| Article PubMed
| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Crete
Curated by ChEMBL
| Assay Description Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin |
Bioorg Med Chem 19: 2842-9 (2011)
Article DOI: 10.1016/j.bmc.2011.03.042 BindingDB Entry DOI: 10.7270/Q2V69JXK |
More data for this Ligand-Target Pair | |
Cytochrome P450 1B1
(Homo sapiens (Human)) | BDBM7460
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H | PDB MMDB
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| Article PubMed
| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratory of Medicinal Chemistry, Endocrinology and Nephrology Unit, CHU de Québec - Research Center, Québec, Québec, Canada; Department of Molecular Medicine, Faculty of Medicine, Université Laval,
Curated by ChEMBL
| Assay Description Inhibition of CYP1B1 (unknown origin) |
Eur J Med Chem 135: 296-306 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.042 BindingDB Entry DOI: 10.7270/Q26Q20QW |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM7462
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H | PDB MMDB
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| Article PubMed
| 25 | -10.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
Aristotle University of Thessaloniki
Curated by ChEMBL
| Assay Description Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assa... |
Bioorg Med Chem 23: 7219-25 (2015)
Article DOI: 10.1016/j.bmc.2015.10.018 BindingDB Entry DOI: 10.7270/Q2862J84 |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| Article PubMed
| 30.2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tampere and Tampere University Hospital
Curated by ChEMBL
| Assay Description Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay |
Bioorg Med Chem Lett 19: 4102-6 (2009)
Article DOI: 10.1016/j.bmcl.2009.06.002 BindingDB Entry DOI: 10.7270/Q23778S7 |
More data for this Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB
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| US Patent
| 30.7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Inhibikase Therapeutics, Inc.
US Patent
| Assay Description Kinase base buffer (50 mM HEPES, pH 7.5 0.0015% Brij-35; 10 mM MgCl2 2 mM DTT) and Stop buffer, (100 mM HEPES, pH 7.5 0.015% Brij-35; 0.2% Coating Re... |
US Patent US10906896 (2021)
BindingDB Entry DOI: 10.7270/Q2G44TCQ |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| Article PubMed
| 31.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tampere and Tampere University Hospital
Curated by ChEMBL
| Assay Description Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay |
Bioorg Med Chem Lett 19: 4102-6 (2009)
Article DOI: 10.1016/j.bmcl.2009.06.002 BindingDB Entry DOI: 10.7270/Q23778S7 |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 12
(Homo sapiens (Human)) | BDBM7461
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H | PDB MMDB
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| Article PubMed
| 35 | -10.2 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
Aristotle University of Thessaloniki
Curated by ChEMBL
| Assay Description Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration ass... |
Bioorg Med Chem 23: 7219-25 (2015)
Article DOI: 10.1016/j.bmc.2015.10.018 BindingDB Entry DOI: 10.7270/Q2862J84 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| DrugBank PDB Article PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Research Foundation
Curated by ChEMBL
| Assay Description Inhibition of unphosporylated Abl |
Nat Chem Biol 2: 358-64 (2006)
Article DOI: 10.1038/nchembio799 BindingDB Entry DOI: 10.7270/Q2CC10WV |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ribosyldihydronicotinamide dehydrogenase [quinone]
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
KEGG
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| PDB Article PubMed
| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of recombinant human NQO2 using menadione/CMCDP as substrate/cofactor |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cytochrome P450 1A1
(Homo sapiens (Human)) | BDBM7461
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H | PDB
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| Article PubMed
| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Crete
Curated by ChEMBL
| Assay Description Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin |
Bioorg Med Chem 19: 2842-9 (2011)
Article DOI: 10.1016/j.bmc.2011.03.042 BindingDB Entry DOI: 10.7270/Q2V69JXK |
More data for this Ligand-Target Pair | |
Cytochrome P450 1B1
(Homo sapiens (Human)) | BDBM7462
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H | PDB MMDB
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| Article PubMed
| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Crete
Curated by ChEMBL
| Assay Description Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin |
Bioorg Med Chem 19: 2842-9 (2011)
Article DOI: 10.1016/j.bmc.2011.03.042 BindingDB Entry DOI: 10.7270/Q2V69JXK |
More data for this Ligand-Target Pair | |
5'-nucleotidase
(Rattus norvegicus (Rat)) | BDBM7460
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H | PDB
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| Article PubMed
| 45.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method |
J Med Chem 53: 2076-86 (2010)
Article DOI: 10.1021/jm901851t BindingDB Entry DOI: 10.7270/Q2DZ097V |
More data for this Ligand-Target Pair | |
Cytochrome P450 1B1
(Homo sapiens (Human)) | BDBM7459
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H | PDB MMDB
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| Article PubMed
| 56 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Crete
Curated by ChEMBL
| Assay Description Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin |
Bioorg Med Chem 19: 2842-9 (2011)
Article DOI: 10.1016/j.bmc.2011.03.042 BindingDB Entry DOI: 10.7270/Q2V69JXK |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM13336
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1 Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) | PDB MMDB
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| PDB Article PubMed
| 57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding assay |
Bioorg Med Chem Lett 20: 5787-92 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.097 BindingDB Entry DOI: 10.7270/Q2MC907J |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Carbonic anhydrase 12
(Homo sapiens (Human)) | BDBM7459
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H | PDB MMDB
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| Article PubMed
| 60 | -9.85 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
Aristotle University of Thessaloniki
Curated by ChEMBL
| Assay Description Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration ass... |
Bioorg Med Chem 23: 7219-25 (2015)
Article DOI: 10.1016/j.bmc.2015.10.018 BindingDB Entry DOI: 10.7270/Q2862J84 |
More data for this Ligand-Target Pair | |
Cytochrome P450 1B1
(Homo sapiens (Human)) | BDBM7458
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H | PDB MMDB
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| Article PubMed
| 64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Crete
Curated by ChEMBL
| Assay Description Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin |
Bioorg Med Chem 19: 2842-9 (2011)
Article DOI: 10.1016/j.bmc.2011.03.042 BindingDB Entry DOI: 10.7270/Q2V69JXK |
More data for this Ligand-Target Pair | |
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
(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
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| 73 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg
Curated by ChEMBL
| Assay Description Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl... |
Bioorg Med Chem 26: 4014-4024 (2018)
Article DOI: 10.1016/j.bmc.2018.06.027 BindingDB Entry DOI: 10.7270/Q29Z97K0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Carbonic anhydrase 9
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
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| Article PubMed
| 75.7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tampere and Tampere University Hospital
Curated by ChEMBL
| Assay Description Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay |
Bioorg Med Chem Lett 19: 4102-6 (2009)
Article DOI: 10.1016/j.bmcl.2009.06.002 BindingDB Entry DOI: 10.7270/Q23778S7 |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 15
(Mus musculus) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | KEGG
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| Article PubMed
| 78 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tampere and Tampere University Hospital
Curated by ChEMBL
| Assay Description Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay |
Bioorg Med Chem Lett 19: 4102-6 (2009)
Article DOI: 10.1016/j.bmcl.2009.06.002 BindingDB Entry DOI: 10.7270/Q23778S7 |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| Article PubMed
| 109 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tampere and Tampere University Hospital
Curated by ChEMBL
| Assay Description Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay |
Bioorg Med Chem Lett 19: 4102-6 (2009)
Article DOI: 10.1016/j.bmcl.2009.06.002 BindingDB Entry DOI: 10.7270/Q23778S7 |
More data for this Ligand-Target Pair | |
Carbonyl reductase [NADPH] 1
(Homo sapiens (Human)) | BDBM7461
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H | PDB MMDB
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| 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universität Tübingen
Curated by ChEMBL
| Assay Description Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate |
Bioorg Med Chem 17: 530-6 (2009)
Article DOI: 10.1016/j.bmc.2008.11.076 BindingDB Entry DOI: 10.7270/Q2SJ1KFH |
More data for this Ligand-Target Pair | |
CDGSH iron-sulfur domain-containing protein 1
(Homo sapiens (Human)) | BDBM7462
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H | PDB MMDB
KEGG
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| Article PubMed
| 132 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
West Virginia University
Curated by ChEMBL
| Assay Description Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi... |
Bioorg Med Chem Lett 26: 5350-5353 (2016)
Article DOI: 10.1016/j.bmcl.2016.09.009 BindingDB Entry DOI: 10.7270/Q2ZP483C |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 12
(Homo sapiens (Human)) | BDBM7462
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H | PDB MMDB
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| 146 | -9.32 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
Aristotle University of Thessaloniki
Curated by ChEMBL
| Assay Description Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration ass... |
Bioorg Med Chem 23: 7219-25 (2015)
Article DOI: 10.1016/j.bmc.2015.10.018 BindingDB Entry DOI: 10.7270/Q2862J84 |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM7461
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H | PDB MMDB
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| Article PubMed
| 171 | -9.23 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
Aristotle University of Thessaloniki
Curated by ChEMBL
| Assay Description Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assa... |
Bioorg Med Chem 23: 7219-25 (2015)
Article DOI: 10.1016/j.bmc.2015.10.018 BindingDB Entry DOI: 10.7270/Q2862J84 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM7533
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r| Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by PDSP Ki Database
| |
Biochem J 371: 199-204 (2003)
Article DOI: 10.1042/BJ20021535 BindingDB Entry DOI: 10.7270/Q2KH0KV9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-A1/Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM7533
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r| Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 | PDB
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| 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay |
J Med Chem 56: 660-70 (2013)
Article DOI: 10.1021/jm301495v BindingDB Entry DOI: 10.7270/Q28G8N18 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Xanthine dehydrogenase/oxidase
(Homo sapiens (Human)) | BDBM7460
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H | PDB MMDB
KEGG
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| 280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description Inhibition of xanthine oxidase (unknown origin) at 37 degC at ph 7..8 |
J Nat Prod 77: 1693-9 (2014)
Article DOI: 10.1021/np500320g BindingDB Entry DOI: 10.7270/Q2QJ7M9S |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Carbonic anhydrase 4
(Homo sapiens (Human)) | BDBM7459
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H | PDB MMDB
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| Article PubMed
| 293 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Aristotle University of Thessaloniki
Curated by ChEMBL
| Assay Description Inhibition of human recombinant carbonic anhydrase 4 |
Bioorg Med Chem 23: 7219-25 (2015)
Article DOI: 10.1016/j.bmc.2015.10.018 BindingDB Entry DOI: 10.7270/Q2862J84 |
More data for this Ligand-Target Pair | |