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Compile Data Set for Download or QSAR

Found 1632 hits with Last Name = 'lamb' and Initial = 'p'   
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
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059955
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(=O)NC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H25N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)28(3)12-13-5-7-14(8-6-13)21(30)25-2/h5-11H,4,12H2,1-3H3,(H,25,30)(H4,23,24,26,27)
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0.000350n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059948
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)
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0.000400n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058420
PNG
((methylbenzoprim, MBP) 5-[4-(Benzyl-methyl-amino)-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(17(11-14)26(27)28)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
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0.00900n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059957
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(=O)OC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H24N6O4/c1-4-16-19(20(23)26-22(24)25-16)15-9-10-17(18(11-15)28(30)31)27(2)12-13-5-7-14(8-6-13)21(29)32-3/h5-11H,4,12H2,1-3H3,(H4,23,24,25,26)
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0.0140n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059956
PNG
(5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAM...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)
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0.120n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50004774
PNG
((S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-[2-(...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12 |c:13,t:11|
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21-,23-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HMGCoA reductase


J Nat Prod 52: 153-161 (1989)


Article DOI: 10.1021/np50061a020
BindingDB Entry DOI: 10.7270/Q28052MW
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM85616
PNG
(MOLI000038 | [18F]FECNT)
Show SMILES [H]C12CCC([H])(C(C(C1)c1ccc(Cl)cc1)C(=O)OC)N2CCF |TLB:16:6:20:3.2|
Show InChI InChI=1S/C17H21ClFNO2/c1-22-17(21)16-14(11-2-4-12(18)5-3-11)10-13-6-7-15(16)20(13)9-8-19/h2-5,13-16H,6-10H2,1H3
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1.53n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Nucl Med Biol 27: 1-12 (2000)


Article DOI: 10.1016/s0969-8051(99)00080-3
BindingDB Entry DOI: 10.7270/Q2N29VG7
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50226748
PNG
(CHEMBL4080055)
Show SMILES Cl.NC(=N)NC(=N)NCCc1ccc(cc1)S(N)(=O)=O
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1.70n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL




Eur J Med Chem 127: 691-702 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82013
PNG
(8-(2-Amino-4-chloro-phenyl)-1,3-dipropyl-3,7-dihyd...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(Cl)cc1N
Show InChI InChI=1S/C17H20ClN5O2/c1-3-7-22-15-13(16(24)23(8-4-2)17(22)25)20-14(21-15)11-6-5-10(18)9-12(11)19/h5-6,9H,3-4,7-8,19H2,1-2H3,(H,20,21)
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes


J Med Chem 28: 487-92 (1985)


BindingDB Entry DOI: 10.7270/Q2RV0P8X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82010
PNG
(1,3-Dipropyl-8-(4-hydroxyphenyl)xanthine | 8-(4-Hy...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C17H20N4O3/c1-3-9-20-15-13(16(23)21(10-4-2)17(20)24)18-14(19-15)11-5-7-12(22)8-6-11/h5-8,22H,3-4,9-10H2,1-2H3,(H,18,19)
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2.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes


J Med Chem 28: 487-92 (1985)


BindingDB Entry DOI: 10.7270/Q2RV0P8X
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM150251
PNG
(US8980932, 6c (DH310))
Show SMILES Cc1ncc(n1CCNC(=S)NCCc1ccc(cc1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C15H20N6O4S2/c1-11-19-10-14(21(22)23)20(11)9-8-18-15(26)17-7-6-12-2-4-13(5-3-12)27(16,24)25/h2-5,10H,6-9H2,1H3,(H2,16,24,25)(H2,17,18,26)
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2.90n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM150254
PNG
(US8980932, 4d (DH302))
Show SMILES NS(=O)(=O)c1cccc(NC(=O)Cn2ccnc2[N+]([O-])=O)c1
Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)9-3-1-2-8(6-9)14-10(17)7-15-5-4-13-11(15)16(18)19/h1-6H,7H2,(H,14,17)(H2,12,20,21)
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3.80n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM150256
PNG
(US8980932, 4c (DH305))
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccnc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H15N5O5S/c14-24(22,23)11-3-1-10(2-4-11)5-6-15-12(19)9-17-8-7-16-13(17)18(20)21/h1-4,7-8H,5-6,9H2,(H,15,19)(H2,14,22,23)
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4.80n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM150249
PNG
(US8980932, 6a (DH307))
Show SMILES Cc1ncc(n1CCNC(=S)Nc1ccc(cc1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C13H16N6O4S2/c1-9-16-8-12(19(20)21)18(9)7-6-15-13(24)17-10-2-4-11(5-3-10)25(14,22)23/h2-5,8H,6-7H2,1H3,(H2,14,22,23)(H2,15,17,24)
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5.5n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase


(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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5.70n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL




Eur J Med Chem 127: 691-702 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM150252
PNG
(US8980932, 6d (DH308))
Show SMILES Cc1ncc(n1CCNC(=S)Nc1cccc(c1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C13H16N6O4S2/c1-9-16-8-12(19(20)21)18(9)6-5-15-13(24)17-10-3-2-4-11(7-10)25(14,22)23/h2-4,7-8H,5-6H2,1H3,(H2,14,22,23)(H2,15,17,24)
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6.60n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM150256
PNG
(US8980932, 4c (DH305))
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccnc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H15N5O5S/c14-24(22,23)11-3-1-10(2-4-11)5-6-15-12(19)9-17-8-7-16-13(17)18(20)21/h1-4,7-8H,5-6,9H2,(H,15,19)(H2,14,22,23)
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6.70n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50227244
PNG
(CHEMBL4096322)
Show SMILES NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1
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7.10n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL




Eur J Med Chem 127: 691-702 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM150250
PNG
(US8980932, 6b (DH309))
Show SMILES Cc1ncc(n1CCNC(=S)NCc1ccc(cc1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C14H18N6O4S2/c1-10-17-9-13(20(21)22)19(10)7-6-16-14(25)18-8-11-2-4-12(5-3-11)26(15,23)24/h2-5,9H,6-8H2,1H3,(H2,15,23,24)(H2,16,18,25)
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7.20n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM150249
PNG
(US8980932, 6a (DH307))
Show SMILES Cc1ncc(n1CCNC(=S)Nc1ccc(cc1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C13H16N6O4S2/c1-9-16-8-12(19(20)21)18(9)7-6-15-13(24)17-10-2-4-11(5-3-10)25(14,22)23/h2-5,8H,6-7H2,1H3,(H2,14,22,23)(H2,15,17,24)
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7.30n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM150254
PNG
(US8980932, 4d (DH302))
Show SMILES NS(=O)(=O)c1cccc(NC(=O)Cn2ccnc2[N+]([O-])=O)c1
Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)9-3-1-2-8(6-9)14-10(17)7-15-5-4-13-11(15)16(18)19/h1-6H,7H2,(H,14,17)(H2,12,20,21)
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7.30n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM150250
PNG
(US8980932, 6b (DH309))
Show SMILES Cc1ncc(n1CCNC(=S)NCc1ccc(cc1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C14H18N6O4S2/c1-10-17-9-13(20(21)22)19(10)7-6-16-14(25)18-8-11-2-4-12(5-3-11)26(15,23)24/h2-5,9H,6-8H2,1H3,(H2,15,23,24)(H2,16,18,25)
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7.40n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM150252
PNG
(US8980932, 6d (DH308))
Show SMILES Cc1ncc(n1CCNC(=S)Nc1cccc(c1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C13H16N6O4S2/c1-9-16-8-12(19(20)21)18(9)6-5-15-13(24)17-10-3-2-4-11(7-10)25(14,22)23/h2-4,7-8H,5-6H2,1H3,(H2,14,22,23)(H2,15,17,24)
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7.60n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM150250
PNG
(US8980932, 6b (DH309))
Show SMILES Cc1ncc(n1CCNC(=S)NCc1ccc(cc1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C14H18N6O4S2/c1-10-17-9-13(20(21)22)19(10)7-6-16-14(25)18-8-11-2-4-12(5-3-11)26(15,23)24/h2-5,9H,6-8H2,1H3,(H2,15,23,24)(H2,16,18,25)
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7.70n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM150252
PNG
(US8980932, 6d (DH308))
Show SMILES Cc1ncc(n1CCNC(=S)Nc1cccc(c1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C13H16N6O4S2/c1-9-16-8-12(19(20)21)18(9)6-5-15-13(24)17-10-3-2-4-11(7-10)25(14,22)23/h2-4,7-8H,5-6H2,1H3,(H2,14,22,23)(H2,15,17,24)
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7.80n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM150255
PNG
(US8980932, 4b (DH304))
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)Cn2ccnc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H13N5O5S/c13-23(21,22)10-3-1-9(2-4-10)7-15-11(18)8-16-6-5-14-12(16)17(19)20/h1-6H,7-8H2,(H,15,18)(H2,13,21,22)
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7.90n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM150256
PNG
(US8980932, 4c (DH305))
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccnc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H15N5O5S/c14-24(22,23)11-3-1-10(2-4-11)5-6-15-12(19)9-17-8-7-16-13(17)18(20)21/h1-4,7-8H,5-6,9H2,(H,15,19)(H2,14,22,23)
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8n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM150254
PNG
(US8980932, 4d (DH302))
Show SMILES NS(=O)(=O)c1cccc(NC(=O)Cn2ccnc2[N+]([O-])=O)c1
Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)9-3-1-2-8(6-9)14-10(17)7-15-5-4-13-11(15)16(18)19/h1-6H,7H2,(H,14,17)(H2,12,20,21)
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8n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM150249
PNG
(US8980932, 6a (DH307))
Show SMILES Cc1ncc(n1CCNC(=S)Nc1ccc(cc1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C13H16N6O4S2/c1-9-16-8-12(19(20)21)18(9)7-6-15-13(24)17-10-2-4-11(5-3-10)25(14,22)23/h2-5,8H,6-7H2,1H3,(H2,14,22,23)(H2,15,17,24)
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8n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM150255
PNG
(US8980932, 4b (DH304))
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)Cn2ccnc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H13N5O5S/c13-23(21,22)10-3-1-9(2-4-10)7-15-11(18)8-16-6-5-14-12(16)17(19)20/h1-6H,7-8H2,(H,15,18)(H2,13,21,22)
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8.10n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50226807
PNG
(CHEMBL4101650)
Show SMILES NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3cc4CCCc4cc3[n+]2[O-])cc1
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8.10n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL




Eur J Med Chem 127: 691-702 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM150248
PNG
(US8980932, 7 (DH348))
Show SMILES Cc1ncc(n1CCNS(=O)(=O)ON)[N+]([O-])=O
Show InChI InChI=1S/C6H11N5O5S/c1-5-8-4-6(11(12)13)10(5)3-2-9-17(14,15)16-7/h4,9H,2-3,7H2,1H3
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8.10n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM150247
PNG
(US8980932, 9 (DH338))
Show SMILES Cc1ncc(n1CCOS(=O)(=O)ON)[N+]([O-])=O
Show InChI InChI=1S/C6H10N4O6S/c1-5-8-4-6(10(11)12)9(5)2-3-15-17(13,14)16-7/h4H,2-3,7H2,1H3
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8.30n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM150251
PNG
(US8980932, 6c (DH310))
Show SMILES Cc1ncc(n1CCNC(=S)NCCc1ccc(cc1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C15H20N6O4S2/c1-11-19-10-14(21(22)23)20(11)9-8-18-15(26)17-7-6-12-2-4-13(5-3-12)27(16,24)25/h2-5,10H,6-9H2,1H3,(H2,16,24,25)(H2,17,18,26)
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8.30n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM150251
PNG
(US8980932, 6c (DH310))
Show SMILES Cc1ncc(n1CCNC(=S)NCCc1ccc(cc1)S(N)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C15H20N6O4S2/c1-11-19-10-14(21(22)23)20(11)9-8-18-15(26)17-7-6-12-2-4-13(5-3-12)27(16,24)25/h2-5,10H,6-9H2,1H3,(H2,16,24,25)(H2,17,18,26)
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8.5n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM150247
PNG
(US8980932, 9 (DH338))
Show SMILES Cc1ncc(n1CCOS(=O)(=O)ON)[N+]([O-])=O
Show InChI InChI=1S/C6H10N4O6S/c1-5-8-4-6(10(11)12)9(5)2-3-15-17(13,14)16-7/h4H,2-3,7H2,1H3
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8.90n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50226749
PNG
(CHEMBL4083817)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CCCc2ccc(cc2)N(CCCl)CCCl)cc1
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9n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL




Eur J Med Chem 127: 691-702 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50226809
PNG
(CHEMBL4075724)
Show SMILES Cn1nnc2c(ncn2c1=O)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
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9.20n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL




Eur J Med Chem 127: 691-702 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM150248
PNG
(US8980932, 7 (DH348))
Show SMILES Cc1ncc(n1CCNS(=O)(=O)ON)[N+]([O-])=O
Show InChI InChI=1S/C6H11N5O5S/c1-5-8-4-6(11(12)13)10(5)3-2-9-17(14,15)16-7/h4,9H,2-3,7H2,1H3
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10.1n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
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



Maastricht University Medical Centre

Curated by ChEMBL




Eur J Med Chem 127: 691-702 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82025
PNG
(1,3-Dipropyl-8-phenylxanthine | 8-Phenyl-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccccc1
Show InChI InChI=1S/C17H20N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)
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13n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes


J Med Chem 28: 487-92 (1985)


BindingDB Entry DOI: 10.7270/Q2RV0P8X
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50226919
PNG
(CHEMBL4099011)
Show SMILES Cn1nnc2c(ncn2c1=O)C(=O)Nc1nnc(s1)S(N)(=O)=O
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16n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL




Eur J Med Chem 127: 691-702 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50226748
PNG
(CHEMBL4080055)
Show SMILES Cl.NC(=N)NC(=N)NCCc1ccc(cc1)S(N)(=O)=O
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20n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL




Eur J Med Chem 127: 691-702 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM150248
PNG
(US8980932, 7 (DH348))
Show SMILES Cc1ncc(n1CCNS(=O)(=O)ON)[N+]([O-])=O
Show InChI InChI=1S/C6H11N5O5S/c1-5-8-4-6(11(12)13)10(5)3-2-9-17(14,15)16-7/h4,9H,2-3,7H2,1H3
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20.4n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(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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25n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL




Eur J Med Chem 127: 691-702 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM150247
PNG
(US8980932, 9 (DH338))
Show SMILES Cc1ncc(n1CCOS(=O)(=O)ON)[N+]([O-])=O
Show InChI InChI=1S/C6H10N4O6S/c1-5-8-4-6(10(11)12)9(5)2-3-15-17(13,14)16-7/h4H,2-3,7H2,1H3
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33.8n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM150255
PNG
(US8980932, 4b (DH304))
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)Cn2ccnc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H13N5O5S/c13-23(21,22)10-3-1-9(2-4-10)7-15-11(18)8-16-6-5-14-12(16)17(19)20/h1-6H,7-8H2,(H,15,18)(H2,13,21,22)
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37n/an/an/an/an/an/a7.5n/a



Stichting Maastricht Radiation Oncology “Maastro-Clinic”; Université Montpellier 2 Sciences et Techniques

US Patent


Assay Description
The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-f...


US Patent US8980932 (2015)


BindingDB Entry DOI: 10.7270/Q2GX499J
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50226809
PNG
(CHEMBL4075724)
Show SMILES Cn1nnc2c(ncn2c1=O)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
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37n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL




Eur J Med Chem 127: 691-702 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82012
PNG
(8-(4-Hydroxy-phenyl)-1,3-dimethyl-3,7-dihydro-puri...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-3-5-8(18)6-4-7/h3-6,18H,1-2H3,(H,14,15)
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50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes


J Med Chem 28: 487-92 (1985)


BindingDB Entry DOI: 10.7270/Q2RV0P8X
More data for this
Ligand-Target Pair
Adenosine A2a receptor


(GUINEA PIG)
BDBM82010
PNG
(1,3-Dipropyl-8-(4-hydroxyphenyl)xanthine | 8-(4-Hy...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C17H20N4O3/c1-3-9-20-15-13(16(23)21(10-4-2)17(20)24)18-14(19-15)11-5-7-12(22)8-6-11/h5-8,22H,3-4,9-10H2,1-2H3,(H,18,19)
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50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)


J Med Chem 28: 487-92 (1985)


BindingDB Entry DOI: 10.7270/Q2RV0P8X
More data for this
Ligand-Target Pair
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