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10 similar compounds to monomer 50230227

Compile data set for download or QSAR
Wt: 333.7
BDBM50230215
Wt: 543.6
BDBM50230199
Wt: 442.4
BDBM50230206
Wt: 655.5
BDBM50230167
Wt: 534.3
BDBM50230189
Wt: 441.4
BDBM50230194
Wt: 442.4
BDBM50230197
Wt: 544.9
BDBM50230204
Wt: 417.4
BDBM50230205
Wt: 556.6
BDBM50230212

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 43 hits for monomerid = 50230215,50230199,50230206,50230167,50230189,50230194,50230197,50230204,50230205,50230212   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230205
PNG
(CHEMBL4088636)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1/C25H23NO5/c1-16(17-3-4-19-14-21(29-2)7-5-18(19)13-17)25(28)26-11-12-30-22-8-9-23-20(15-22)6-10-24(27)31-23/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/s2
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0.730n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230197
PNG
(CHEMBL4060402)
Show SMILES O=C(NCCOc1ccc2oc(=O)ccc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-6-18-16-19(7-10-23(18)33-24)32-15-13-27-26(31)20-12-14-28-21(20)8-9-22(28)25(30)17-4-2-1-3-5-17/h1-11,16,20H,12-15H2,(H,27,31)
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0.790n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230167
PNG
(CHEMBL4071220)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(Br)c1
Show InChI InChI=1/C31H31BrN2O7S/c1-33(26(35)9-6-19-11-15-40-18-19)23-10-12-31(36)25-16-20-7-8-24(39-2)28-27(20)30(31,29(23)41-28)13-14-34(25)42(37,38)22-5-3-4-21(32)17-22/h3-9,11,15,17-18,23,25,29,36H,10,12-14,16H2,1-2H3/b9-6+/t23-,25-,29+,30+,31-/s2
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2.30n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230204
PNG
(CHEMBL4079507)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c2c1
Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-11-27-20(15-23)5-12-29(35)39-27)25-16-22(37-2)8-10-26(25)33(18)30(36)19-3-6-21(31)7-4-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)
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2.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230194
PNG
(CHEMBL4082922)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1/C27H23NO5/c1-18(20-8-5-9-22(16-20)26(30)19-6-3-2-4-7-19)27(31)28-14-15-32-23-11-12-24-21(17-23)10-13-25(29)33-24/h2-13,16-18H,14-15H2,1H3,(H,28,31)
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4.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50230212
PNG
(CHEMBL4084776)
Show SMILES CO[C@@H]1CC\C=C\c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C
Show InChI InChI=1/C30H44N4O6/c1-18(2)26-28(36)31-20(4)29(37)34-16-10-14-24(33-34)30(38)40-21(5)23-13-9-12-22(17-23)11-7-8-15-25(39-6)19(3)27(35)32-26/h7,9,11-13,17-21,24-26,33H,8,10,14-16H2,1-6H3,(H,31,36)(H,32,35)/b11-7+/t19-,20+,21-,24+,25-,26+/s2
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7n/an/an/an/an/an/an/an/a



Selcia Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...


J Med Chem 60: 1000-1017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01329
BindingDB Entry DOI: 10.7270/Q2JQ137K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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7.70n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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9n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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9.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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28n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50230204
PNG
(CHEMBL4079507)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c2c1
Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-11-27-20(15-23)5-12-29(35)39-27)25-16-22(37-2)8-10-26(25)33(18)30(36)19-3-6-21(31)7-4-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)
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31n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50230197
PNG
(CHEMBL4060402)
Show SMILES O=C(NCCOc1ccc2oc(=O)ccc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-6-18-16-19(7-10-23(18)33-24)32-15-13-27-26(31)20-12-14-28-21(20)8-9-22(28)25(30)17-4-2-1-3-5-17/h1-11,16,20H,12-15H2,(H,27,31)
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32n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50230194
PNG
(CHEMBL4082922)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1/C27H23NO5/c1-18(20-8-5-9-22(16-20)26(30)19-6-3-2-4-7-19)27(31)28-14-15-32-23-11-12-24-21(17-23)10-13-25(29)33-24/h2-13,16-18H,14-15H2,1H3,(H,28,31)
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55n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230204
PNG
(CHEMBL4079507)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c2c1
Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-11-27-20(15-23)5-12-29(35)39-27)25-16-22(37-2)8-10-26(25)33(18)30(36)19-3-6-21(31)7-4-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)
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59n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230194
PNG
(CHEMBL4082922)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1/C27H23NO5/c1-18(20-8-5-9-22(16-20)26(30)19-6-3-2-4-7-19)27(31)28-14-15-32-23-11-12-24-21(17-23)10-13-25(29)33-24/h2-13,16-18H,14-15H2,1H3,(H,28,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230205
PNG
(CHEMBL4088636)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1/C25H23NO5/c1-16(17-3-4-19-14-21(29-2)7-5-18(19)13-17)25(28)26-11-12-30-22-8-9-23-20(15-22)6-10-24(27)31-23/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/s2
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230204
PNG
(CHEMBL4079507)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c2c1
Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-11-27-20(15-23)5-12-29(35)39-27)25-16-22(37-2)8-10-26(25)33(18)30(36)19-3-6-21(31)7-4-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230205
PNG
(CHEMBL4088636)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1/C25H23NO5/c1-16(17-3-4-19-14-21(29-2)7-5-18(19)13-17)25(28)26-11-12-30-22-8-9-23-20(15-22)6-10-24(27)31-23/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/s2
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50230205
PNG
(CHEMBL4088636)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1/C25H23NO5/c1-16(17-3-4-19-14-21(29-2)7-5-18(19)13-17)25(28)26-11-12-30-22-8-9-23-20(15-22)6-10-24(27)31-23/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/s2
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50230205
PNG
(CHEMBL4088636)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1/C25H23NO5/c1-16(17-3-4-19-14-21(29-2)7-5-18(19)13-17)25(28)26-11-12-30-22-8-9-23-20(15-22)6-10-24(27)31-23/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/s2
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50230197
PNG
(CHEMBL4060402)
Show SMILES O=C(NCCOc1ccc2oc(=O)ccc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-6-18-16-19(7-10-23(18)33-24)32-15-13-27-26(31)20-12-14-28-21(20)8-9-22(28)25(30)17-4-2-1-3-5-17/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50230194
PNG
(CHEMBL4082922)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1/C27H23NO5/c1-18(20-8-5-9-22(16-20)26(30)19-6-3-2-4-7-19)27(31)28-14-15-32-23-11-12-24-21(17-23)10-13-25(29)33-24/h2-13,16-18H,14-15H2,1H3,(H,28,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50230204
PNG
(CHEMBL4079507)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c2c1
Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-11-27-20(15-23)5-12-29(35)39-27)25-16-22(37-2)8-10-26(25)33(18)30(36)19-3-6-21(31)7-4-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230205
PNG
(CHEMBL4088636)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1/C25H23NO5/c1-16(17-3-4-19-14-21(29-2)7-5-18(19)13-17)25(28)26-11-12-30-22-8-9-23-20(15-22)6-10-24(27)31-23/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/s2
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230197
PNG
(CHEMBL4060402)
Show SMILES O=C(NCCOc1ccc2oc(=O)ccc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-6-18-16-19(7-10-23(18)33-24)32-15-13-27-26(31)20-12-14-28-21(20)8-9-22(28)25(30)17-4-2-1-3-5-17/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230194
PNG
(CHEMBL4082922)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1/C27H23NO5/c1-18(20-8-5-9-22(16-20)26(30)19-6-3-2-4-7-19)27(31)28-14-15-32-23-11-12-24-21(17-23)10-13-25(29)33-24/h2-13,16-18H,14-15H2,1H3,(H,28,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230204
PNG
(CHEMBL4079507)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c2c1
Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-11-27-20(15-23)5-12-29(35)39-27)25-16-22(37-2)8-10-26(25)33(18)30(36)19-3-6-21(31)7-4-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230197
PNG
(CHEMBL4060402)
Show SMILES O=C(NCCOc1ccc2oc(=O)ccc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-6-18-16-19(7-10-23(18)33-24)32-15-13-27-26(31)20-12-14-28-21(20)8-9-22(28)25(30)17-4-2-1-3-5-17/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230194
PNG
(CHEMBL4082922)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1/C27H23NO5/c1-18(20-8-5-9-22(16-20)26(30)19-6-3-2-4-7-19)27(31)28-14-15-32-23-11-12-24-21(17-23)10-13-25(29)33-24/h2-13,16-18H,14-15H2,1H3,(H,28,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230197
PNG
(CHEMBL4060402)
Show SMILES O=C(NCCOc1ccc2oc(=O)ccc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C26H22N2O5/c29-24-11-6-18-16-19(7-10-23(18)33-24)32-15-13-27-26(31)20-12-14-28-21(20)8-9-22(28)25(30)17-4-2-1-3-5-17/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50230189
PNG
(CHEMBL4066813)
Show SMILES Nc1ncc2ccc(cc2n1)-c1ccc(NC(=S)Nc2cc(Br)ccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C22H15BrF3N5OS/c23-15-5-8-19(32-22(24,25)26)18(10-15)31-21(33)29-16-6-3-12(4-7-16)13-1-2-14-11-28-20(27)30-17(14)9-13/h1-11H,(H2,27,28,30)(H2,29,31,33)
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n/an/a 93n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of EphB4 (unknown origin) after 60 mins by ADP-Glo assay


Eur J Med Chem 127: 275-285 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.059
BindingDB Entry DOI: 10.7270/Q2XW4N27
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50230212
PNG
(CHEMBL4084776)
Show SMILES CO[C@@H]1CC\C=C\c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C
Show InChI InChI=1/C30H44N4O6/c1-18(2)26-28(36)31-20(4)29(37)34-16-10-14-24(33-34)30(38)40-21(5)23-13-9-12-22(17-23)11-7-8-15-25(39-6)19(3)27(35)32-26/h7,9,11-13,17-21,24-26,33H,8,10,14-16H2,1-6H3,(H,31,36)(H,32,35)/b11-7+/t19-,20+,21-,24+,25-,26+/s2
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n/an/an/a 24n/an/an/an/an/a



Selcia Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed i...


J Med Chem 60: 1000-1017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01329
BindingDB Entry DOI: 10.7270/Q2JQ137K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 6


(Bos taurus)
BDBM50230215
PNG
(CHEMBL543683)
Show SMILES Cl.NS(=O)(=O)OCCCOc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C12H15N3O4S.ClH/c13-20(16,17)19-9-1-8-18-12-4-2-11(3-5-12)15-7-6-14-10-15;/h2-7,10H,1,8-9H2,(H2,13,16,17);1H
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n/an/a 250n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Bovine erythrocyte carbonic anhydrase inhibitory activity of the compound.


J Med Chem 35: 4790-4 (1992)


Article DOI: 10.1021/jm00104a003
BindingDB Entry DOI: 10.7270/Q2MS3W1G
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50230189
PNG
(CHEMBL4066813)
Show SMILES Nc1ncc2ccc(cc2n1)-c1ccc(NC(=S)Nc2cc(Br)ccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C22H15BrF3N5OS/c23-15-5-8-19(32-22(24,25)26)18(10-15)31-21(33)29-16-6-3-12(4-7-16)13-1-2-14-11-28-20(27)30-17(14)9-13/h1-11H,(H2,27,28,30)(H2,29,31,33)
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n/an/a 11n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay


Eur J Med Chem 127: 275-285 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.059
BindingDB Entry DOI: 10.7270/Q2XW4N27
More data for this
Ligand-Target Pair
Angiopoietin-1 receptor


(Homo sapiens (Human))
BDBM50230189
PNG
(CHEMBL4066813)
Show SMILES Nc1ncc2ccc(cc2n1)-c1ccc(NC(=S)Nc2cc(Br)ccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C22H15BrF3N5OS/c23-15-5-8-19(32-22(24,25)26)18(10-15)31-21(33)29-16-6-3-12(4-7-16)13-1-2-14-11-28-20(27)30-17(14)9-13/h1-11H,(H2,27,28,30)(H2,29,31,33)
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n/an/a 0.600n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay


Eur J Med Chem 127: 275-285 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.059
BindingDB Entry DOI: 10.7270/Q2XW4N27
More data for this
Ligand-Target Pair