Found 8 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 9' and Ligand = 'BDBM50031589' 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 |
Carbonic anhydrase 9
(Homo sapiens (Human)) | BDBM50031589
(CHEMBL3359179)Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24) | 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 | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by fluorescent thermal shift assay |
J Med Chem 57: 9435-46 (2014)
Article DOI: 10.1021/jm501003k BindingDB Entry DOI: 10.7270/Q280547S |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Carbonic anhydrase 9
(Homo sapiens (Human)) | BDBM50031589
(CHEMBL3359179)Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24) | 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 | n/a | 25 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal shi... |
J Med Chem 57: 9435-46 (2014)
Article DOI: 10.1021/jm501003k BindingDB Entry DOI: 10.7270/Q280547S |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Carbonic anhydrase 9
(Homo sapiens (Human)) | BDBM50031589
(CHEMBL3359179)Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24) | 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 | n/a | 15 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetry |
J Med Chem 57: 9435-46 (2014)
Article DOI: 10.1021/jm501003k BindingDB Entry DOI: 10.7270/Q280547S |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Carbonic anhydrase 9
(Homo sapiens (Human)) | BDBM50031589
(CHEMBL3359179)Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24) | 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 | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at p... |
J Med Chem 61: 2292-2302 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01408 BindingDB Entry DOI: 10.7270/Q23T9KNS |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Carbonic anhydrase 9
(Homo sapiens (Human)) | BDBM50031589
(CHEMBL3359179)Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24) | 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 | n/a | <5 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description Inhibition of human carbonic anhydrase 9 at pH7 and 25 degC by stopped-flow kinetic inhibition assay |
J Med Chem 57: 9435-46 (2014)
Article DOI: 10.1021/jm501003k BindingDB Entry DOI: 10.7270/Q280547S |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Carbonic anhydrase 9
(Homo sapiens (Human)) | BDBM50031589
(CHEMBL3359179)Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24) | 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 | n/a | 15 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 25 degC by stopped-flow kinetic in... |
J Med Chem 57: 9435-46 (2014)
Article DOI: 10.1021/jm501003k BindingDB Entry DOI: 10.7270/Q280547S |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Carbonic anhydrase 9
(Homo sapiens (Human)) | BDBM50031589
(CHEMBL3359179)Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24) | 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 | n/a | n/a | n/a | 0.00770 | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as dissociation rate constant at pH 7 by SPR assay |
J Med Chem 61: 2292-2302 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01408 BindingDB Entry DOI: 10.7270/Q23T9KNS |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Carbonic anhydrase 9
(Homo sapiens (Human)) | BDBM50031589
(CHEMBL3359179)Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24) | 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 | n/a | 22 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by isothermal titration ca... |
J Med Chem 57: 9435-46 (2014)
Article DOI: 10.1021/jm501003k BindingDB Entry DOI: 10.7270/Q280547S |
More data for this Ligand-Target Pair | 3D Structure (crystal) |