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Compile Data Set for Download or QSAR

Found 801 hits with Last Name = 'baldwin' and Initial = 'jj'   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041043
PNG
((1-{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38+/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041045
PNG
((4S,6S)-4-Ethylamino-7,7-dioxo-6-propyl-4,5,6,7-te...)
Show SMILES CCC[C@H]1C[C@H](NCC)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C12H20N2O4S3/c1-3-5-8-6-10(14-4-2)9-7-11(21(13,17)18)19-12(9)20(8,15)16/h7-8,10,14H,3-6H2,1-2H3,(H2,13,17,18)/t8-,10-/m0/s1
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 0.140n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM197
PNG
((2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/m0/s1
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 0.150n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041023
PNG
((1-{(1S,2S,3S,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38-/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041037
PNG
((4S,6R)-4-Ethylamino-7,7-dioxo-6-propyl-4,5,6,7-te...)
Show SMILES CCC[C@@H]1C[C@H](NCC)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C12H20N2O4S3/c1-3-5-8-6-10(14-4-2)9-7-11(21(13,17)18)19-12(9)20(8,15)16/h7-8,10,14H,3-6H2,1-2H3,(H2,13,17,18)/t8-,10+/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041035
PNG
(CHEMBL269401 | N-{(1S,2R,3R,4S)-1-Benzyl-2,3-dihyd...)
Show SMILES CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37?,38?,39+,40+/m0/s1
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 0.180n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041032
PNG
((1-{(1S,2R,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37+,38+/m0/s1
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 0.190n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM50318494
PNG
(3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:8|
Show InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3
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 0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles

J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041027
PNG
((4S,6S)-6-Ethyl-4-ethylamino-7,7-dioxo-4,5,6,7-tet...)
Show SMILES CCN[C@H]1C[C@H](CC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-3-7-5-9(13-4-2)8-6-10(20(12,16)17)18-11(8)19(7,14)15/h6-7,9,13H,3-5H2,1-2H3,(H2,12,16,17)/t7-,9-/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
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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 0.370n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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 0.490n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dans...

J Med Chem 30: 591-7 (1987)


BindingDB Entry DOI: 10.7270/Q2KW5GMM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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 0.610n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the affinity towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50017729
PNG
(4-Ethylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*...)
Show SMILES CCNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C9H14N2O4S3/c1-2-11-7-3-4-17(12,13)9-6(7)5-8(16-9)18(10,14)15/h5,7,11H,2-4H2,1H3,(H2,10,14,15)
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 0.690n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II

J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C

J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II

J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(BOVINE)		BDBM50021195
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN([C@@H]1CCN2CCc3c(oc4ccccc34)[C@@H]2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3/t13-,16+/m1/s1
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 0.770n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its ability to displace [3H]-clonidine from alpha-2 adrenergic receptor of calf cerebral cortex

J Med Chem 28: 1756-9 (1986)


BindingDB Entry DOI: 10.7270/Q2JW8CWS
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50367851
PNG
(CHEMBL1788291)
Show SMILES CCN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C9H14N2O4S3/c1-2-11-7-3-4-17(12,13)9-6(7)5-8(16-9)18(10,14)15/h5,7,11H,2-4H2,1H3,(H2,10,14,15)/t7-/m0/s1
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 0.820n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C

J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM50016400
PNG
(2,6-Dimethyl-4-(2-methylsulfanyl-3-nitro-phenyl)-1...)
Show SMILES CCOC(=O)C1=C(C)[N-]C(C)=C(C1c1cccc(c1SC)[N+]([O-])=O)C(=[OH+])OCC |c:5,10|
Show InChI InChI=1S/C20H24N2O6S/c1-6-27-19(23)15-11(3)21-12(4)16(20(24)28-7-2)17(15)13-9-8-10-14(22(25)26)18(13)29-5/h8-10,17H,6-7H2,1-5H3,(H,21,23,24)
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles

J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041048
PNG
((4S,6R)-6-Ethyl-4-ethylamino-7,7-dioxo-4,5,6,7-tet...)
Show SMILES CCN[C@H]1C[C@@H](CC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-3-7-5-9(13-4-2)8-6-10(20(12,16)17)18-11(8)19(7,14)15/h6-7,9,13H,3-5H2,1-2H3,(H2,12,16,17)/t7-,9+/m1/s1
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 1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM50336640
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O |c:13,t:10|
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles

J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))		BDBM50021195
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN([C@@H]1CCN2CCc3c(oc4ccccc34)[C@@H]2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3/t13-,16+/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human plasma renin

J Med Chem 28: 1756-9 (1986)


BindingDB Entry DOI: 10.7270/Q2JW8CWS
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50017728
PNG
(7,7-Dioxo-4-propylamino-4,5,6,7-tetrahydro-7lambda...)
Show SMILES CCCNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C10H16N2O4S3/c1-2-4-12-8-3-5-18(13,14)10-7(8)6-9(17-10)19(11,15)16/h6,8,12H,2-5H2,1H3,(H2,11,15,16)
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 1.10n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II

J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50024220
PNG
(7-Oxo-6,7-dihydro-5H-thieno[3,2-b]thiopyran-2-sulf...)
Show SMILES NS(=O)(=O)c1cc2SCCC(=O)c2s1
Show InChI InChI=1S/C7H7NO3S3/c8-14(10,11)6-3-5-7(13-6)4(9)1-2-12-5/h3H,1-2H2,(H2,8,10,11)
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 1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)

J Med Chem 30: 591-7 (1987)


BindingDB Entry DOI: 10.7270/Q2KW5GMM
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(BOVINE)		BDBM50021196
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN(C1CCN2CCc3c(oc4ccccc34)C2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3
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 1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its ability to displace [3H]-clonidine from alpha-2 adrenergic receptor of calf cerebral cortex

J Med Chem 28: 1756-9 (1986)


BindingDB Entry DOI: 10.7270/Q2JW8CWS
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041033
PNG
((4S,6S)-4-Amino-6-methyl-7,7-dioxo-4,5,6,7-tetrahy...)
Show SMILES C[C@H]1C[C@H](N)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))		BDBM50021196
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN(C1CCN2CCc3c(oc4ccccc34)C2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3
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 1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of hog kidney renin

J Med Chem 28: 1756-9 (1986)


BindingDB Entry DOI: 10.7270/Q2JW8CWS
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041026
PNG
(CHEMBL10113 | N-{(1S,2S,3S,4S)-1-Benzyl-2,3-dihydr...)
Show SMILES CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37?,38?,39-,40-/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50017726
PNG
(4-Butylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*...)
Show SMILES CCCCNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-2-3-5-13-9-4-6-19(14,15)11-8(9)7-10(18-11)20(12,16)17/h7,9,13H,2-6H2,1H3,(H2,12,16,17)
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 1.80n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II

J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041041
PNG
((4S,6S)-6-Methyl-4-methylamino-7,7-dioxo-4,5,6,7-t...)
Show SMILES CN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005210
PNG
((2-Imino-1-methyl-1,2-dihydro-benzo[cd]indol-6-yl)...)
Show SMILES CN(Cc1ccc(cc1)S(=O)(=O)N1CCOCC1)c1ccc2N=C(N)c3cccc1c23 |t:24|
Show InChI InChI=1S/C23H24N4O3S/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(24)25-20)15-16-5-7-17(8-6-16)31(28,29)27-11-13-30-14-12-27/h2-10H,11-15H2,1H3,(H2,24,25)
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 2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant of human thymidylate synthase

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005186
PNG
((1,5-Dimethyl-2-methylimino-1,2-dihydro-benzo[cd]i...)
Show SMILES CNC1=Nc2ccc(N(C)Cc3ccc(cc3)S(=O)(=O)N3CCOCC3)c3c(C)ccc1c23 |t:2|
Show InChI InChI=1S/C25H28N4O3S/c1-17-4-9-20-24-21(27-25(20)26-2)10-11-22(23(17)24)28(3)16-18-5-7-19(8-6-18)33(30,31)29-12-14-32-15-13-29/h4-11H,12-16H2,1-3H3,(H,26,27)
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 2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant of human thymidylate synthase

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
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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 2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the affinity towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
C-X-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50227000
PNG
(3-[4-((R)-1-furan-2-yl-2,2-dimethyl-propylamino)-1...)
Show SMILES CN(C)C(=O)c1cccc(Nc2ns(=O)nc2N[C@@H](c2ccco2)C(C)(C)C)c1O
Show InChI InChI=1S/C20H25N5O4S/c1-20(2,3)16(14-10-7-11-29-14)22-18-17(23-30(28)24-18)21-13-9-6-8-12(15(13)26)19(27)25(4)5/h6-11,16,26H,1-5H3,(H,21,23)(H,22,24)/t16-,30?/m0/s1
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 2.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to CXCR2

Bioorg Med Chem Lett 18: 228-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.094
BindingDB Entry DOI: 10.7270/Q25B027K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50017732
PNG
(4-Methylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda...)
Show SMILES CNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C8H12N2O4S3/c1-10-6-2-3-16(11,12)8-5(6)4-7(15-8)17(9,13)14/h4,6,10H,2-3H2,1H3,(H2,9,13,14)
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 2.30n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II

J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-X-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50227005
PNG
(3-{4-[(R)-1-(4,5-dimethyl-furan-2-yl)-2-methyl-pro...)
Show SMILES CC(C)[C@@H](Nc1ns(=O)nc1Nc1cccc(C(=O)N(C)C)c1O)c1cc(C)c(C)o1
Show InChI InChI=1S/C21H27N5O4S/c1-11(2)17(16-10-12(3)13(4)30-16)23-20-19(24-31(29)25-20)22-15-9-7-8-14(18(15)27)21(28)26(5)6/h7-11,17,27H,1-6H3,(H,22,24)(H,23,25)/t17-,31?/m1/s1
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 2.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to CXCR2

Bioorg Med Chem Lett 18: 228-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.094
BindingDB Entry DOI: 10.7270/Q25B027K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50226999
PNG
(2-hydroxy-N,N-dimethyl-3-{4-[(R)-1-(5-methyl-furan...)
Show SMILES CC[C@@H](Nc1ns(=O)nc1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1
Show InChI InChI=1S/C19H23N5O4S/c1-5-13(15-10-9-11(2)28-15)20-17-18(23-29(27)22-17)21-14-8-6-7-12(16(14)25)19(26)24(3)4/h6-10,13,25H,5H2,1-4H3,(H,20,22)(H,21,23)/t13-,29?/m1/s1
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 3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to CXCR2

Bioorg Med Chem Lett 18: 228-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.094
BindingDB Entry DOI: 10.7270/Q25B027K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50024224
PNG
(7,7-Dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3...)
Show SMILES NS(=O)(=O)c1cc2CCCS(=O)(=O)c2s1
Show InChI InChI=1S/C7H9NO4S3/c8-15(11,12)6-4-5-2-1-3-14(9,10)7(5)13-6/h4H,1-3H2,(H2,8,11,12)
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 3.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dans...

J Med Chem 30: 591-7 (1987)


BindingDB Entry DOI: 10.7270/Q2KW5GMM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50024221
PNG
(4-Oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulf...)
Show SMILES NS(=O)(=O)c1cc2c(SCCC2=O)s1
Show InChI InChI=1S/C7H7NO3S3/c8-14(10,11)6-3-4-5(9)1-2-12-7(4)13-6/h3H,1-2H2,(H2,8,10,11)
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 3.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)

J Med Chem 30: 591-7 (1987)


BindingDB Entry DOI: 10.7270/Q2KW5GMM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50017731
PNG
(4-Amino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-th...)
Show SMILES NC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C7H10N2O4S3/c8-5-1-2-15(10,11)7-4(5)3-6(14-7)16(9,12)13/h3,5H,1-2,8H2,(H2,9,12,13)
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 3.70n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II

J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-X-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50226995
PNG
(3-[4-((R)-2,2-dimethyl-1-phenyl-propylamino)-1-oxo...)
Show SMILES CN(C)C(=O)c1cccc(Nc2ns(=O)nc2N[C@@H](c2ccccc2)C(C)(C)C)c1O
Show InChI InChI=1S/C22H27N5O3S/c1-22(2,3)18(14-10-7-6-8-11-14)24-20-19(25-31(30)26-20)23-16-13-9-12-15(17(16)28)21(29)27(4)5/h6-13,18,28H,1-5H3,(H,23,25)(H,24,26)/t18-,31?/m0/s1
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 4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to CXCR2

Bioorg Med Chem Lett 18: 228-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.094
BindingDB Entry DOI: 10.7270/Q25B027K
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404821
PNG
(CHEMBL306465)
Show SMILES Nc1ns(=O)nc1NCCCOc1cccc(CN2CCCCC2)c1
Show InChI InChI=1S/C17H25N5O2S/c18-16-17(21-25(23)20-16)19-8-5-11-24-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12H,1-3,5,8-11,13H2,(H2,18,20)(H,19,21)
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 4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...

J Med Chem 25: 207-10 (1982)


BindingDB Entry DOI: 10.7270/Q2HH6M8R
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(BOVINE)		BDBM50018739
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-thia-4a-aza-benzo[a]...)
Show SMILES C1CCN2CCc3c(sc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NS/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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 4.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes

J Med Chem 31: 641-5 (1988)


BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(BOVINE)		BDBM50018739
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-thia-4a-aza-benzo[a]...)
Show SMILES C1CCN2CCc3c(sc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NS/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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 4.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes

J Med Chem 31: 641-5 (1988)


BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50227003
PNG
(3-[4-((R)-1-benzo[1,3]dioxol-5-yl-2,2-dimethyl-pro...)
Show SMILES CN(C)C(=O)c1cccc(N=C2NS(=O)(=O)N=C2N[C@@H](c2ccc3OCOc3c2)C(C)(C)C)c1O |w:10.9,c:16|
Show InChI InChI=1S/C23H27N5O6S/c1-23(2,3)19(13-9-10-16-17(11-13)34-12-33-16)25-21-20(26-35(31,32)27-21)24-15-8-6-7-14(18(15)29)22(30)28(4)5/h6-11,19,29H,12H2,1-5H3,(H,24,26)(H,25,27)/t19-/m0/s1
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 4.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to CXCR2

Bioorg Med Chem Lett 18: 228-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.094
BindingDB Entry DOI: 10.7270/Q25B027K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50227001
PNG
(3-{4-[(R)-2,2-dimethyl-1-(5-methyl-furan-2-yl)-pro...)
Show SMILES CN(C)C(=O)c1cccc(Nc2ns(=O)nc2N[C@@H](c2ccc(C)o2)C(C)(C)C)c1O
Show InChI InChI=1S/C21H27N5O4S/c1-12-10-11-15(30-12)17(21(2,3)4)23-19-18(24-31(29)25-19)22-14-9-7-8-13(16(14)27)20(28)26(5)6/h7-11,17,27H,1-6H3,(H,22,24)(H,23,25)/t17-,31?/m0/s1
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 5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to CXCR2

Bioorg Med Chem Lett 18: 228-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.094
BindingDB Entry DOI: 10.7270/Q25B027K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50226996
PNG
(2-hydroxy-N,N-dimethyl-3-[1-oxo-4-((R)-1-phenyl-pr...)
Show SMILES CC[C@@H](Nc1ns(=O)nc1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1
Show InChI InChI=1S/C20H23N5O3S/c1-4-15(13-9-6-5-7-10-13)21-18-19(24-29(28)23-18)22-16-12-8-11-14(17(16)26)20(27)25(2)3/h5-12,15,26H,4H2,1-3H3,(H,21,23)(H,22,24)/t15-,29?/m1/s1
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 5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to CXCR2

Bioorg Med Chem Lett 18: 228-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.094
BindingDB Entry DOI: 10.7270/Q25B027K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50452418
PNG
(CHEMBL2092886)
Show SMILES NS(=O)(=O)c1cc2[C@@H](O)CCS(=O)(=O)c2s1 |r|
Show InChI InChI=1S/C7H9NO5S3/c8-16(12,13)6-3-4-5(9)1-2-15(10,11)7(4)14-6/h3,5,9H,1-2H2,(H2,8,12,13)/t5-/m0/s1
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 6.20n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C

J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404823
PNG
(CHEMBL63299)
Show SMILES CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)NC2=N)o1 |t:13|
Show InChI InChI=1S/C12H19N5O3S2/c1-17(2)7-9-3-4-10(20-9)8-21-6-5-14-12-11(13)15-22(18,19)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
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 6.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...

J Med Chem 25: 207-10 (1982)


BindingDB Entry DOI: 10.7270/Q2HH6M8R
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404822
PNG
(CHEMBL8982)
Show SMILES CN(C)Cc1ccc(CSCCNc2ns(=O)nc2N)o1
Show InChI InChI=1S/C12H19N5O2S2/c1-17(2)7-9-3-4-10(19-9)8-20-6-5-14-12-11(13)15-21(18)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
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 6.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...

J Med Chem 25: 207-10 (1982)


BindingDB Entry DOI: 10.7270/Q2HH6M8R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50452418
PNG
(CHEMBL2092886)
Show SMILES NS(=O)(=O)c1cc2[C@@H](O)CCS(=O)(=O)c2s1 |r|
Show InChI InChI=1S/C7H9NO5S3/c8-16(12,13)6-3-4-5(9)1-2-15(10,11)7(4)14-6/h3,5,9H,1-2H2,(H2,8,12,13)/t5-/m0/s1
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 6.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)

J Med Chem 30: 591-7 (1987)


BindingDB Entry DOI: 10.7270/Q2KW5GMM
More data for this
Ligand-Target Pair
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