Found 94 hits of Enzyme Inhibition Constant Data 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 1
(Homo sapiens (Human)) | BDBM50329769
(4-[N-(6-Benzylamino-5-cyano-2-methylthiopyrimidin-...)Show SMILES CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329766
(4-[N-(6-Benzylamino-5-nitro-4-yl)amino]benzenesulf...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C17H16N6O4S/c18-28(26,27)14-8-6-13(7-9-14)22-17-15(23(24)25)16(20-11-21-17)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,26,27)(H2,19,20,21,22) | 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 | n/a | 170 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | 
3D Structure (docked) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329767
(4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}m...)Show SMILES NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23) | PDB
MMDB
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 | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329764
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18) | PDB
MMDB
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 | n/a | 43 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329769
(4-[N-(6-Benzylamino-5-cyano-2-methylthiopyrimidin-...)Show SMILES CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 3.30E+6 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329763
(4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...)Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329772
(4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...)Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50044311
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
| Article
PubMed
| n/a | n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329764
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 83 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329770
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329771
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17) | PDB
MMDB
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 | n/a | 70 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50044311
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
| MMDB
Article
PubMed
| n/a | n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329763
(4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...)Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17) | PDB
MMDB
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 | n/a | 320 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329770
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16) | PDB
MMDB
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 | n/a | 56 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329762
(4-{2-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-...)Show SMILES CSc1nc(Cl)c(C#N)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H14ClN5O2S2/c1-23-14-19-12(15)11(8-16)13(20-14)18-7-6-9-2-4-10(5-3-9)24(17,21)22/h2-5H,6-7H2,1H3,(H2,17,21,22)(H,18,19,20) | 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 | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329772
(4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...)Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329767
(4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}m...)Show SMILES NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329770
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 67 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329759
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329762
(4-{2-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-...)Show SMILES CSc1nc(Cl)c(C#N)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H14ClN5O2S2/c1-23-14-19-12(15)11(8-16)13(20-14)18-7-6-9-2-4-10(5-3-9)24(17,21)22/h2-5H,6-7H2,1H3,(H2,17,21,22)(H,18,19,20) | 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 | n/a | 330 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM10880
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329765
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19) | 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 | n/a | 480 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM10880
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | n/a | 780 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329761
(4-{[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl...)Show SMILES CSc1nc(Cl)c(C#N)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H12ClN5O2S2/c1-22-13-18-11(14)10(6-15)12(19-13)17-7-8-2-4-9(5-3-8)23(16,20)21/h2-5H,7H2,1H3,(H2,16,20,21)(H,17,18,19) | 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 | n/a | 170 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329772
(4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...)Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17) | PDB
MMDB
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 | n/a | 200 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329763
(4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...)Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329764
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329765
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19) | 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 | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329759
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329760
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 91 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329761
(4-{[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl...)Show SMILES CSc1nc(Cl)c(C#N)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H12ClN5O2S2/c1-22-13-18-11(14)10(6-15)12(19-13)17-7-8-2-4-9(5-3-8)23(16,20)21/h2-5H,7H2,1H3,(H2,16,20,21)(H,17,18,19) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329762
(4-{2-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-...)Show SMILES CSc1nc(Cl)c(C#N)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H14ClN5O2S2/c1-23-14-19-12(15)11(8-16)13(20-14)18-7-6-9-2-4-10(5-3-9)24(17,21)22/h2-5H,6-7H2,1H3,(H2,17,21,22)(H,18,19,20) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329772
(4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...)Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329760
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18) | 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 | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329771
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329760
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18) | 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 | n/a | 70 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM10880
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329760
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18) | 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 | n/a | 220 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50044311
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| MMDB
Article
PubMed
| n/a | n/a | n/a | 91 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329768
(4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...)Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24) | 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 | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329771
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50044311
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
| Article
PubMed
| n/a | n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329760
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18) | 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 | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329771
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 440 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329765
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329766
(4-[N-(6-Benzylamino-5-nitro-4-yl)amino]benzenesulf...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C17H16N6O4S/c18-28(26,27)14-8-6-13(7-9-14)22-17-15(23(24)25)16(20-11-21-17)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,26,27)(H2,19,20,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329771
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329770
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329764
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329767
(4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}m...)Show SMILES NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| 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
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329759
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329759
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329764
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18) | PDB
MMDB
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 | n/a | 24 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329765
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19) | 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 | n/a | 110 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329770
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16) | PDB
MMDB
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 | n/a | 50 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329759
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329759
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329760
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18) | 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 | n/a | 830 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329770
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 830 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50044311
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
| Article
PubMed
| n/a | n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329761
(4-{[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl...)Show SMILES CSc1nc(Cl)c(C#N)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H12ClN5O2S2/c1-22-13-18-11(14)10(6-15)12(19-13)17-7-8-2-4-9(5-3-8)23(16,20)21/h2-5H,7H2,1H3,(H2,16,20,21)(H,17,18,19) | 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 | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329765
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19) | 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 | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329768
(4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...)Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24) | 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 | n/a | 630 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329760
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18) | 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 | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329771
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17) | PDB
MMDB
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 | n/a | 150 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329766
(4-[N-(6-Benzylamino-5-nitro-4-yl)amino]benzenesulf...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C17H16N6O4S/c18-28(26,27)14-8-6-13(7-9-14)22-17-15(23(24)25)16(20-11-21-17)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,26,27)(H2,19,20,21,22) | 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 | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329767
(4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}m...)Show SMILES NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 4.20E+3 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329770
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 830 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329759
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | 770 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329769
(4-[N-(6-Benzylamino-5-cyano-2-methylthiopyrimidin-...)Show SMILES CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM10880
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329764
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329765
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 189 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50044311
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
| Article
PubMed
| n/a | n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329766
(4-[N-(6-Benzylamino-5-nitro-4-yl)amino]benzenesulf...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C17H16N6O4S/c18-28(26,27)14-8-6-13(7-9-14)22-17-15(23(24)25)16(20-11-21-17)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,26,27)(H2,19,20,21,22) | 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 | n/a | 70 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329763
(4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...)Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17) | PDB
MMDB
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 | n/a | 170 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329768
(4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...)Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24) | 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 | n/a | 16 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM10880
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) | PDB
MMDB
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| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM10880
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) | PDB
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| PDB
Article
PubMed
| n/a | n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329770
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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| CHEMBL
MMDB
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PC sid
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| Article
PubMed
| n/a | n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329771
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
MMDB
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PC sid
PDB
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Similars
| Article
PubMed
| n/a | n/a | n/a | 67 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50329763
(4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...)Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329762
(4-{2-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-...)Show SMILES CSc1nc(Cl)c(C#N)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H14ClN5O2S2/c1-23-14-19-12(15)11(8-16)13(20-14)18-7-6-9-2-4-10(5-3-9)24(17,21)22/h2-5H,6-7H2,1H3,(H2,17,21,22)(H,18,19,20) | 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 | n/a | 420 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329769
(4-[N-(6-Benzylamino-5-cyano-2-methylthiopyrimidin-...)Show SMILES CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50329765
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329761
(4-{[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl...)Show SMILES CSc1nc(Cl)c(C#N)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H12ClN5O2S2/c1-22-13-18-11(14)10(6-15)12(19-13)17-7-8-2-4-9(5-3-8)23(16,20)21/h2-5H,7H2,1H3,(H2,16,20,21)(H,17,18,19) | 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 | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329764
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 7
(Homo sapiens (Human)) | BDBM50329765
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19) | 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 | n/a | 770 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329764
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329768
(4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...)Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24) | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50044311
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7) | PDB
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| Article
PubMed
| n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329759
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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PC cid
PC sid
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| Article
PubMed
| n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329760
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 13
(Homo sapiens (Human)) | BDBM50329771
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay |
Bioorg Med Chem 18: 7413-21 (2010)
Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734 |
More data for this
Ligand-Target Pair | |
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