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Compile Data Set for Download or QSAR

Found 385 hits with Last Name = 'gao' and Initial = 'r'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
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0.470n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O |r|
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0.900n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
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1.01n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O |r|
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1.92n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES [H][C@@]12COc3cc(ccc3N1C(=O)O[C@H]2CNC(=O)c1ccc(Cl)s1)N1CCCCC1=O |r|
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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1.93n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
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2.87n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O |r|
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3.17n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM294041
PNG
(US10106557, Compound 7)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCNC1=O |r|
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4.13n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES [H][C@@]12COc3cc(ccc3N1C(=O)O[C@H]2CNC(=O)c1ccc(Cl)s1)N1CCCCC1=O |r|
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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4.22n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294041
PNG
(US10106557, Compound 7)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCNC1=O |r|
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4.41n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES [H][C@@]12COc3cc(ccc3N1C(=O)O[C@H]2CNC(=O)c1ccc(Cl)s1)N1CCCCC1=O |r|
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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4.45n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM294043
PNG
(US10106557, Compound 30)
Show SMILES COC[C@H]1CCCN1c1ccc2N3[C@@H](COc2c1)[C@H](CNC(=O)c1ccc(Cl)s1)OC3=O |r|
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9.71n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294043
PNG
(US10106557, Compound 30)
Show SMILES COC[C@H]1CCCN1c1ccc2N3[C@@H](COc2c1)[C@H](CNC(=O)c1ccc(Cl)s1)OC3=O |r|
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16.2n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM294041
PNG
(US10106557, Compound 7)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCNC1=O |r|
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16.5n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM294043
PNG
(US10106557, Compound 30)
Show SMILES COC[C@H]1CCCN1c1ccc2N3[C@@H](COc2c1)[C@H](CNC(=O)c1ccc(Cl)s1)OC3=O |r|
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21.5n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50445876
PNG
(CHEMBL3105692)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H21Cl2NO4S2/c1-2-36(33,34)20-12-10-17(11-13-20)14-24(31)30-25-16-22(18-6-5-7-19(28)15-18)27(35-25)26(32)21-8-3-4-9-23(21)29/h3-13,15-16H,2,14H2,1H3,(H,30,31)
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25n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50445875
PNG
(CHEMBL3105671)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2cccc(F)c2)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H21ClFNO4S2/c1-2-36(33,34)22-11-9-17(10-12-22)13-24(31)30-25-16-23(18-5-3-7-20(28)14-18)27(35-25)26(32)19-6-4-8-21(29)15-19/h3-12,14-16H,2,13H2,1H3,(H,30,31)
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32n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM294044
PNG
(US10106557, Compound 34)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1cncn1 |r|
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106n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
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398n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294041
PNG
(US10106557, Compound 7)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCNC1=O |r|
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>1.00E+3n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O |r|
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>1.00E+3n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES [H][C@@]12COc3cc(ccc3N1C(=O)O[C@H]2CNC(=O)c1ccc(Cl)s1)N1CCCCC1=O |r|
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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>1.00E+3n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294043
PNG
(US10106557, Compound 30)
Show SMILES COC[C@H]1CCCN1c1ccc2N3[C@@H](COc2c1)[C@H](CNC(=O)c1ccc(Cl)s1)OC3=O |r|
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>1.00E+3n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
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>1.00E+3n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM294041
PNG
(US10106557, Compound 7)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCNC1=O |r|
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>2.00E+4n/an/an/an/an/an/a8.2n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES [H][C@@]12COc3cc(ccc3N1C(=O)O[C@H]2CNC(=O)c1ccc(Cl)s1)N1CCCCC1=O |r|
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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>2.00E+4n/an/an/an/an/an/a8.2n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM294043
PNG
(US10106557, Compound 30)
Show SMILES COC[C@H]1CCCN1c1ccc2N3[C@@H](COc2c1)[C@H](CNC(=O)c1ccc(Cl)s1)OC3=O |r|
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>2.00E+4n/an/an/an/an/an/a8.2n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O |r|
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>2.00E+4n/an/an/an/an/an/a8.2n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
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>2.00E+4n/an/an/an/an/an/a8.2n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10881
PNG
(CHEMBL288100 | METHAZOLAMIDE | MZA3 | Methazolamid...)
Show SMILES CC(=O)N=c1sc(nn1C)S(N)(=O)=O |w:3.2|
Show InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)
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n/an/a 0.25n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Eur J Med Chem 62: 597-604 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.030
BindingDB Entry DOI: 10.7270/Q2X92CNX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10882
PNG
(6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...)
Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
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n/an/a 0.300n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length carbonic anhydrase-2 in human erythrocytes


Bioorg Med Chem Lett 23: 3496-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.048
BindingDB Entry DOI: 10.7270/Q2GH9KFD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50430551
PNG
(CHEMBL2336905)
Show SMILES Cc1ccc(cc1S(N)(=O)=O)-c1nnc(Nc2ccc(cc2)S(N)(=O)=O)c2ccccc12
Show InChI InChI=1S/C21H19N5O4S2/c1-13-6-7-14(12-19(13)32(23,29)30)20-17-4-2-3-5-18(17)21(26-25-20)24-15-8-10-16(11-9-15)31(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)
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n/an/a 0.480n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Eur J Med Chem 62: 597-604 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.030
BindingDB Entry DOI: 10.7270/Q2X92CNX
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10882
PNG
(6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...)
Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
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n/an/a 0.990n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)


Bioorg Med Chem Lett 23: 3496-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.048
BindingDB Entry DOI: 10.7270/Q2GH9KFD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50005000
PNG
(CHEMBL2392425)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=C1\NC(=O)\C(S1)=C\c1cc(O)ccc1Br
Show InChI InChI=1S/C16H12BrN3O4S2/c17-13-6-3-11(21)7-9(13)8-14-15(22)20-16(25-14)19-10-1-4-12(5-2-10)26(18,23)24/h1-8,21H,(H2,18,23,24)(H,19,20,22)/b14-8-
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n/an/a 2.10n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length carbonic anhydrase-1 in human erythrocytes


Bioorg Med Chem Lett 23: 3496-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.048
BindingDB Entry DOI: 10.7270/Q2GH9KFD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
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)
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n/an/a 2.60n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)


Bioorg Med Chem Lett 23: 3496-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.048
BindingDB Entry DOI: 10.7270/Q2GH9KFD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50005003
PNG
(CHEMBL2392423)
Show SMILES NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C14H13N3O3S2/c15-22(19,20)12-8-6-11(7-9-12)16-14(21)17-13(18)10-4-2-1-3-5-10/h1-9H,(H2,15,19,20)(H2,16,17,18,21)
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n/an/a 2.90n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)


Bioorg Med Chem Lett 23: 3496-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.048
BindingDB Entry DOI: 10.7270/Q2GH9KFD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50243948
PNG
(CHEMBL4096248)
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n/an/a 3n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL




J Med Chem 61: 881-904 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01402
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50243953
PNG
(CHEMBL4101340)
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n/an/a 3n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL




J Med Chem 61: 881-904 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01402
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50243924
PNG
(CHEMBL4075931)
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n/an/a 3n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL




J Med Chem 61: 881-904 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01402
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50005002
PNG
(CHEMBL2392424)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cccc1\C=C1\C(=O)NN(C1=O)c1ccc(F)cc1
Show InChI InChI=1S/C20H15FN4O4S/c21-13-3-5-15(6-4-13)25-20(27)18(19(26)23-25)12-16-2-1-11-24(16)14-7-9-17(10-8-14)30(22,28)29/h1-12H,(H,23,26)(H2,22,28,29)/b18-12-
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n/an/a 3.10n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)


Bioorg Med Chem Lett 23: 3496-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.048
BindingDB Entry DOI: 10.7270/Q2GH9KFD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50004961
PNG
(CHEMBL2392428)
Show SMILES CC1=NN(C(=O)\C1=C/C=C/c1ccccc1)c1ccc(cc1)S(N)(=O)=O |t:1|
Show InChI InChI=1S/C19H17N3O3S/c1-14-18(9-5-8-15-6-3-2-4-7-15)19(23)22(21-14)16-10-12-17(13-11-16)26(20,24)25/h2-13H,1H3,(H2,20,24,25)/b8-5+,18-9-
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n/an/a 3.10n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length carbonic anhydrase-1 in human erythrocytes


Bioorg Med Chem Lett 23: 3496-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.048
BindingDB Entry DOI: 10.7270/Q2GH9KFD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50430550
PNG
(CHEMBL2336906)
Show SMILES Cc1cc(ccc1S(N)(=O)=O)-c1nnc(Nc2ccc(cc2)S(N)(=O)=O)c2ccccc12
Show InChI InChI=1S/C21H19N5O4S2/c1-13-12-14(6-11-19(13)32(23,29)30)20-17-4-2-3-5-18(17)21(26-25-20)24-15-7-9-16(10-8-15)31(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)
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n/an/a 3.30n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Eur J Med Chem 62: 597-604 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.030
BindingDB Entry DOI: 10.7270/Q2X92CNX
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50243973
PNG
(CHEMBL4064699)
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n/an/a 4n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL




J Med Chem 61: 881-904 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01402
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50243960
PNG
(CHEMBL4083691)
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n/an/a 4n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL




J Med Chem 61: 881-904 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01402
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50005000
PNG
(CHEMBL2392425)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=C1\NC(=O)\C(S1)=C\c1cc(O)ccc1Br
Show InChI InChI=1S/C16H12BrN3O4S2/c17-13-6-3-11(21)7-9(13)8-14-15(22)20-16(25-14)19-10-1-4-12(5-2-10)26(18,23)24/h1-8,21H,(H2,18,23,24)(H,19,20,22)/b14-8-
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n/an/a 4.5n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)


Bioorg Med Chem Lett 23: 3496-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.048
BindingDB Entry DOI: 10.7270/Q2GH9KFD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10881
PNG
(CHEMBL288100 | METHAZOLAMIDE | MZA3 | Methazolamid...)
Show SMILES CC(=O)N=c1sc(nn1C)S(N)(=O)=O |w:3.2|
Show InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)
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n/an/a 4.80n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


Eur J Med Chem 62: 597-604 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.030
BindingDB Entry DOI: 10.7270/Q2X92CNX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM352210
PNG
(US10239868, Entry 14 | US10287274, Entry 14 | US98...)
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n/an/a 6n/an/an/an/an/an/a



Universita degli Studi di Firenze





Bioorg Med Chem 16: 7424-8 (2008)


Article DOI: 10.1016/j.bmc.2008.06.013
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM352210
PNG
(US10239868, Entry 14 | US10287274, Entry 14 | US98...)
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n/an/a 6n/an/an/an/an/an/a



TEMPLE UNIVERSITY OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION

US Patent




US Patent US9802924 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z7N
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Ligand-Target Pair
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