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Compile Data Set for Download or QSAR

Found 933 hits with Last Name = 'rossi' and Initial = 'm'   
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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149478
PNG
(US8975261, I-46)
Show SMILES Cc1nn(C)c(C)c1-c1cnc(C)nc1OC[C@H]1C[C@@H]1c1ccc2ccccc2n1 |r,wU:17.18,wD:19.22,(-.31,2.36,;1.02,3.13,;2.49,2.65,;3.39,3.9,;4.73,4.67,;2.49,5.14,;3.26,6.48,;1.02,4.67,;-.31,5.44,;-.31,6.98,;-1.65,7.75,;-2.98,6.98,;-4.31,7.75,;-2.98,5.44,;-1.65,4.67,;-1.65,3.13,;-2.42,1.79,;-1.65,.46,;-.31,-.31,;-1.65,-1.08,;-2.42,-2.41,;-3.96,-2.41,;-4.73,-3.75,;-3.96,-5.08,;-4.73,-6.41,;-3.96,-7.75,;-2.42,-7.75,;-1.65,-6.41,;-2.42,-5.08,;-1.65,-3.75,)|
Show InChI InChI=1/C24H25N5O/c1-14-23(15(2)29(4)28-14)20-12-25-16(3)26-24(20)30-13-18-11-19(18)22-10-9-17-7-5-6-8-21(17)27-22/h5-10,12,18-19H,11,13H2,1-4H3/t18-,19+/s2
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0.00200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149477
PNG
(US8975261, I-42)
Show SMILES Cn1cc(cn1)-c1cc2ccncc2nc1OC[C@H]1C[C@@H]1c1ccc2ncccc2n1 |r|
Show InChI InChI=1/C24H20N6O/c1-30-13-17(11-27-30)19-9-15-6-8-25-12-23(15)29-24(19)31-14-16-10-18(16)20-4-5-21-22(28-20)3-2-7-26-21/h2-9,11-13,16,18H,10,14H2,1H3/t16-,18+/s2
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0.0400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149487
PNG
(US8975261, I-31)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1C1=CCC(O)CC1 |r,t:23|
Show InChI InChI=1/C21H25N3O3/c1-13-22-11-19(14-3-5-16(25)6-4-14)21(24-13)27-12-15-9-18(15)20-8-7-17(26-2)10-23-20/h3,7-8,10-11,15-16,18,25H,4-6,9,12H2,1-2H3/t15-,16?,18+/s2
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0.150n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149485
PNG
(US8975261, I-36)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)c(C)nc1-c1cncc(OC)c1 |r|
Show InChI InChI=1/C22H24N4O3/c1-13-14(2)26-22(21(25-13)15-7-18(28-4)10-23-9-15)29-12-16-8-19(16)20-6-5-17(27-3)11-24-20/h5-7,9-11,16,19H,8,12H2,1-4H3/t16-,19+/s2
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0.220n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149475
PNG
(US8975261, LL3)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc2cccnc2cc1-c1cnn(CCO)c1 |r|
Show InChI InChI=1/C23H23N5O3/c1-30-17-4-5-20(25-12-17)18-9-15(18)14-31-23-19(16-11-26-28(13-16)7-8-29)10-22-21(27-23)3-2-6-24-22/h2-6,10-13,15,18,29H,7-9,14H2,1H3/t15-,18+/s2
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0.230n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149476
PNG
(US8975261, MM4)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1/C19H21N5O2/c1-12-20-9-17(14-7-22-24(2)10-14)19(23-12)26-11-13-6-16(13)18-5-4-15(25-3)8-21-18/h4-5,7-10,13,16H,6,11H2,1-3H3/t13-,16+/s2
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0.25n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149486
PNG
(US8975261, I-39)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1ncc(C)cc1-c1cnn2CCCc12 |r|
Show InChI InChI=1/C22H24N4O2/c1-14-8-18(19-12-25-26-7-3-4-21(19)26)22(24-10-14)28-13-15-9-17(15)20-6-5-16(27-2)11-23-20/h5-6,8,10-12,15,17H,3-4,7,9,13H2,1-2H3/t15-,17+/s2
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0.340n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149479
PNG
(US8975261, TT1)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1\C=C\c1cccnc1 |r|
Show InChI InChI=1/C22H22N4O2/c1-15-24-12-17(6-5-16-4-3-9-23-11-16)22(26-15)28-14-18-10-20(18)21-8-7-19(27-2)13-25-21/h3-9,11-13,18,20H,10,14H2,1-2H3/b6-5+/t18-,20+/s2
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149488
PNG
(US8975261, I-57)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1-c1csc(C)n1 |r|
Show InChI InChI=1/C19H20N4O2S/c1-11-20-8-16(18-10-26-12(2)23-18)19(22-11)25-9-13-6-15(13)17-5-4-14(24-3)7-21-17/h4-5,7-8,10,13,15H,6,9H2,1-3H3/t13-,15+/s2
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0.780n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149483
PNG
(US8975261, I-73)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1-c1ccc(C)nc1 |r|
Show InChI InChI=1/C21H22N4O2/c1-13-4-5-15(9-22-13)19-11-23-14(2)25-21(19)27-12-16-8-18(16)20-7-6-17(26-3)10-24-20/h4-7,9-11,16,18H,8,12H2,1-3H3/t16-,18+/s2
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122646
PNG
(CHEMBL3623125)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)c1ccccc1F)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C24H19F4N3O5S/c1-22-10-17(30-37(34,35)16-6-4-3-5-15(16)25)23(2,36-22)19-18(22)20(32)31(21(19)33)13-8-7-12(11-29)14(9-13)24(26,27)28/h3-9,17-19,30H,10H2,1-2H3/t17-,18-,19+,22-,23+/s2
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1n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)CC)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C20H20F3N3O5S/c1-4-32(29,30)25-13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3/t13-,14-,15+,18-,19+/s2
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1.70n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122647
PNG
(CHEMBL3623126)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)c1cccnc1)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C23H19F3N4O5S/c1-21-9-16(29-36(33,34)14-4-3-7-28-11-14)22(2,35-21)18-17(21)19(31)30(20(18)32)13-6-5-12(10-27)15(8-13)23(24,25)26/h3-8,11,16-18,29H,9H2,1-2H3/t16-,17-,18+,21-,22+/s2
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2n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149480
PNG
(US8975261, RR4)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc2cccnc2cc1C1CCCN(C1)C(C)=O |r|
Show InChI InChI=1/C25H28N4O3/c1-16(30)29-10-4-5-17(14-29)21-12-24-23(6-3-9-26-24)28-25(21)32-15-18-11-20(18)22-8-7-19(31-2)13-27-22/h3,6-9,12-13,17-18,20H,4-5,10-11,14-15H2,1-2H3/t17?,18-,20+/s2
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2.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122640
PNG
(CHEMBL3623119)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NC(=O)CC)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C21H20F3N3O4/c1-4-14(28)26-13-8-19(2)15-16(20(13,3)31-19)18(30)27(17(15)29)11-6-5-10(9-25)12(7-11)21(22,23)24/h5-7,13,15-16H,4,8H2,1-3H3,(H,26,28)/t13-,15-,16+,19-,20+/s2
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3n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149482
PNG
(US8975261, I-54)
Show SMILES Cc1ncc(-c2cnn(C)c2)c(OC[C@H]2C[C@@H]2c2ccn(C)n2)n1 |r|
Show InChI InChI=1/C17H20N6O/c1-11-18-8-15(13-7-19-23(3)9-13)17(20-11)24-10-12-6-14(12)16-4-5-22(2)21-16/h4-5,7-9,12,14H,6,10H2,1-3H3/t12-,14+/s2
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3.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323038
PNG
(4-[(1S,2S,6R,7R)-9-(6-Chloro-pyrimidin-4-yl)-1,7-d...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)c1cc(Cl)ncn1 |r|
Show InChI InChI=1S/C22H17ClF3N5O3/c1-20-8-30(15-6-14(23)28-10-29-15)9-21(2,34-20)17-16(20)18(32)31(19(17)33)12-4-3-11(7-27)13(5-12)22(24,25)26/h3-6,10,32-33H,8-9H2,1-2H3/t20-,21+
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3.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323017
PNG
(4-((1S,2S,6R,7R)-9-Methoxy-1,7-dimethyl-3,5-dioxo-...)
Show SMILES CON1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C19H18F3N3O4/c1-17-8-24(28-3)9-18(2,29-17)14-13(17)15(26)25(16(14)27)11-5-4-10(7-23)12(6-11)19(20,21)22/h4-6,26-27H,8-9H2,1-3H3/t17-,18+
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3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149484
PNG
(US8975261, I-55)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1-c1nnc(s1)C1CC1 |r|
Show InChI InChI=1/C20H21N5O2S/c1-11-21-9-16(20-25-24-19(28-20)12-3-4-12)18(23-11)27-10-13-7-15(13)17-6-5-14(26-2)8-22-17/h5-6,8-9,12-13,15H,3-4,7,10H2,1-2H3/t13-,15+/s2
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US Patent
4.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323023
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES CCOC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H20F3N3O5/c1-4-31-18(30)26-9-19(2)14-15(20(3,10-26)32-19)17(29)27(16(14)28)12-6-5-11(8-25)13(7-12)21(22,23)24/h5-7,28-29H,4,9-10H2,1-3H3/t19-,20+
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5.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323039
PNG
(4-((1S,2S,6R,7R)-1,7-Dimethyl-3,5-dioxo-9-pyrimidi...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)c1ncccn1 |r|
Show InChI InChI=1S/C22H18F3N5O3/c1-20-10-29(19-27-6-3-7-28-19)11-21(2,33-20)16-15(20)17(31)30(18(16)32)13-5-4-12(9-26)14(8-13)22(23,24)25/h3-8,31-32H,10-11H2,1-2H3/t20-,21+
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6.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323024
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES CCCOC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22F3N3O5/c1-4-7-32-19(31)27-10-20(2)15-16(21(3,11-27)33-20)18(30)28(17(15)29)13-6-5-12(9-26)14(8-13)22(23,24)25/h5-6,8,29-30H,4,7,10-11H2,1-3H3/t20-,21+
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6.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122643
PNG
(CHEMBL3623122)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NC(=O)ON1CCN(C)CC1)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C24H26F3N5O5/c1-22-11-16(29-21(35)36-31-8-6-30(3)7-9-31)23(2,37-22)18-17(22)19(33)32(20(18)34)14-5-4-13(12-28)15(10-14)24(25,26)27/h4-5,10,16-18H,6-9,11H2,1-3H3,(H,29,35)/t16-,17-,18+,22-,23+/s2
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7n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122635
PNG
(CHEMBL3623114)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@@H]1O)c1ccc(C#N)c(I)c1 |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11-13,21H,6H2,1-2H3/t11-,12+,13-,16+,17-/s2
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8n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
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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8n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50323035
PNG
(3-[(1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phen...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)c1cccc(c1)C(N)=O |r|
Show InChI InChI=1S/C25H21F3N4O4/c1-23-11-31(15-5-3-4-13(8-15)20(30)33)12-24(2,36-23)19-18(23)21(34)32(22(19)35)16-7-6-14(10-29)17(9-16)25(26,27)28/h3-9,34-35H,11-12H2,1-2H3,(H2,30,33)/t23-,24+
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM26999
PNG
(4-(1,1-dioxo-1,2-thiazinan-2-yl)benzene-1-sulfonam...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCCCS1(=O)=O
Show InChI InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)
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9n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10886
PNG
(2-N-benzene-1,3,4-thiadiazole-2,5-disulfonamide | ...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
Show InChI InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
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9n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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9n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50323037
PNG
(4-[(1S,2S,6R,7R)-9-(3-Methanesulfonyl-phenyl)-1,7-...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C25H22F3N3O5S/c1-23-12-30(15-5-4-6-17(9-15)37(3,34)35)13-24(2,36-23)20-19(23)21(32)31(22(20)33)16-8-7-14(11-29)18(10-16)25(26,27)28/h4-10,32-33H,12-13H2,1-3H3/t23-,24+
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9.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50122645
PNG
(CHEMBL3623124)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)c1ccccc1)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C24H20F3N3O5S/c1-22-11-17(29-36(33,34)15-6-4-3-5-7-15)23(2,35-22)19-18(22)20(31)30(21(19)32)14-9-8-13(12-28)16(10-14)24(25,26)27/h3-10,17-19,29H,11H2,1-2H3/t17-,18-,19+,22-,23+/s2
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10n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323025
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES CC(C)OC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22F3N3O5/c1-11(2)32-19(31)27-9-20(3)15-16(21(4,10-27)33-20)18(30)28(17(15)29)13-6-5-12(8-26)14(7-13)22(23,24)25/h5-7,11,29-30H,9-10H2,1-4H3/t20-,21+
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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12n/an/an/an/an/an/an/an/a



Istituto di Biochimica delle Proteine (IBP)

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1465-9 (2013)


Article DOI: 10.1016/j.bmc.2012.09.047
BindingDB Entry DOI: 10.7270/Q20R9QQQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(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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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 22: 7142-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.065
BindingDB Entry DOI: 10.7270/Q2930VB8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(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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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10873
PNG
(4-[(2-aminopyrimidin-4-yl)amino]benzene-1-sulfonam...)
Show SMILES Nc1nccc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C10H11N5O2S/c11-10-13-6-5-9(15-10)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)
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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Androgen Receptor


(Homo sapiens (Human))
BDBM50323032
PNG
(4-[(1R,2R,6S,7S)-3,5-dioxo-9-(phenylsulfonyl)-11-o...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H20F3N3O5S/c1-22-12-29(36(33,34)16-6-4-3-5-7-16)13-23(2,35-22)19-18(22)20(31)30(21(19)32)15-9-8-14(11-28)17(10-15)24(25,26)27/h3-10,31-32H,12-13H2,1-2H3/t22-,23+
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122644
PNG
(CHEMBL3623123)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(C)(=O)=O)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C19H18F3N3O5S/c1-17-7-12(24-31(3,28)29)18(2,30-17)14-13(17)15(26)25(16(14)27)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24H,7H2,1-3H3/t12-,13-,14+,17-,18+/s2
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12n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323015
PNG
(4-((1S,2S,6R,7R)-9-Isopropyl-1,7-dimethyl-3,5,8,10...)
Show SMILES CC(C)N1C(=O)[C@]2(C)O[C@@](C)(c3c(O)n(c(O)c23)-c2ccc(C#N)c(c2)C(F)(F)F)C1=O |r|
Show InChI InChI=1S/C21H18F3N3O5/c1-9(2)26-17(30)19(3)13-14(20(4,32-19)18(26)31)16(29)27(15(13)28)11-6-5-10(8-25)12(7-11)21(22,23)24/h5-7,9,28-29H,1-4H3/t19-,20+
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14n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
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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14n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50323018
PNG
(4-((1S,2S,6R,7R)-1,7-Dimethyl-3,5-dioxo-9-propyl-1...)
Show SMILES CCCN1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F3N3O3/c1-4-7-26-10-19(2)15-16(20(3,11-26)30-19)18(29)27(17(15)28)13-6-5-12(9-25)14(8-13)21(22,23)24/h5-6,8,28-29H,4,7,10-11H2,1-3H3/t19-,20+
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14n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10890
PNG
(1-N-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonam...)
Show SMILES NS(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc2c(Cl)c[nH]c12
Show InChI InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)
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15n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10886
PNG
(2-N-benzene-1,3,4-thiadiazole-2,5-disulfonamide | ...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
Show InChI InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
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15n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323031
PNG
(4-((1S,2S,6R,7R)-9-Ethanesulfonyl-1,7-dimethyl-3,5...)
Show SMILES CCS(=O)(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H20F3N3O5S/c1-4-32(29,30)25-9-18(2)14-15(19(3,10-25)31-18)17(28)26(16(14)27)12-6-5-11(8-24)13(7-12)20(21,22)23/h5-7,27-28H,4,9-10H2,1-3H3/t18-,19+
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16n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10869
PNG
(5-imino-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-s...)
Show SMILES Cn1nc(sc1=N)S(N)(=O)=O
Show InChI InChI=1S/C3H6N4O2S2/c1-7-2(4)10-3(6-7)11(5,8)9/h4H,1H3,(H2,5,8,9)
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19n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323012
PNG
(2-Trifluoromethyl-4-((1S,2S,6R,7R)-1,7,9-trimethyl...)
Show SMILES CN1C(=O)[C@]2(C)O[C@@](C)(c3c(O)n(c(O)c23)-c2ccc(C#N)c(c2)C(F)(F)F)C1=O |r|
Show InChI InChI=1S/C19H14F3N3O5/c1-17-11-12(18(2,30-17)16(29)24(3)15(17)28)14(27)25(13(11)26)9-5-4-8(7-23)10(6-9)19(20,21)22/h4-6,26-27H,1-3H3/t17-,18+
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
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