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Compile Data Set for Download or QSAR

Found 117 hits with Last Name = 'wagenaar' and Initial = 'fl'   
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
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50007925
PNG
((S)-3-[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H...)
Show SMILES Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H54N8O9/c1-26-14-8-10-18-30(26)50-41(58)45-21-13-12-20-32(38(55)49-35(24-36(52)53)40(57)48-33(37(44)54)22-27-15-6-5-7-16-27)47-39(56)34(51-42(59)60-43(2,3)4)23-28-25-46-31-19-11-9-17-29(28)31/h5-11,14-19,25,32-35,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/t32-,33-,34-,35-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50007916
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C42H51ClN8O9/c1-42(2,3)60-41(59)51-33(22-26-24-46-29-17-9-7-15-27(26)29)38(56)47-31(19-11-12-20-45-40(58)50-30-18-10-8-16-28(30)43)37(55)49-34(23-35(52)53)39(57)48-32(36(44)54)21-25-13-5-4-6-14-25/h4-10,13-18,24,31-34,46H,11-12,19-23H2,1-3H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/t31-,32-,33-,34-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50007917
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES Cc1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
Show InChI InChI=1S/C43H54N8O9/c1-26-13-12-16-29(21-26)47-41(58)45-20-11-10-19-32(38(55)50-35(24-36(52)53)40(57)49-33(37(44)54)22-27-14-6-5-7-15-27)48-39(56)34(51-42(59)60-43(2,3)4)23-28-25-46-31-18-9-8-17-30(28)31/h5-9,12-18,21,25,32-35,46H,10-11,19-20,22-24H2,1-4H3,(H2,44,54)(H,48,56)(H,49,57)(H,50,55)(H,51,59)(H,52,53)(H2,45,47,58)/t32-,33-,34-,35-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50007919
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES COc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H54N8O10/c1-43(2,3)61-42(59)51-33(23-27-25-46-29-17-9-8-16-28(27)29)39(56)47-31(19-12-13-21-45-41(58)50-30-18-10-11-20-35(30)60-4)38(55)49-34(24-36(52)53)40(57)48-32(37(44)54)22-26-14-6-5-7-15-26/h5-11,14-18,20,25,31-34,46H,12-13,19,21-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/t31-,32-,33-,34-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50002477
PNG
((S)-3-{(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)/t24-,25-,26-,27-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50007918
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C42H52N8O9/c1-42(2,3)59-41(58)50-33(23-27-25-45-30-19-11-10-18-29(27)30)38(55)47-31(20-12-13-21-44-40(57)46-28-16-8-5-9-17-28)37(54)49-34(24-35(51)52)39(56)48-32(36(43)53)22-26-14-6-4-7-15-26/h4-11,14-19,25,31-34,45H,12-13,20-24H2,1-3H3,(H2,43,53)(H,47,55)(H,48,56)(H,49,54)(H,50,58)(H,51,52)(H2,44,46,57)/t31-,32-,33-,34-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50007922
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES Cc1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
Show InChI InChI=1S/C43H54N8O9/c1-26-17-19-29(20-18-26)47-41(58)45-21-11-10-16-32(38(55)50-35(24-36(52)53)40(57)49-33(37(44)54)22-27-12-6-5-7-13-27)48-39(56)34(51-42(59)60-43(2,3)4)23-28-25-46-31-15-9-8-14-30(28)31/h5-9,12-15,17-20,25,32-35,46H,10-11,16,21-24H2,1-4H3,(H2,44,54)(H,48,56)(H,49,57)(H,50,55)(H,51,59)(H,52,53)(H2,45,47,58)/t32-,33-,34-,35-/m0/s1
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n/an/a 53n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214078
PNG
(5-(4-bromophenyl)-6-methyl-1-phenyl-1H-pyrazolo[3,...)
Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccc(Br)cc1)-c1ccccc1
Show InChI InChI=1S/C18H13BrN4O/c1-12-21-17-16(11-20-23(17)15-5-3-2-4-6-15)18(24)22(12)14-9-7-13(19)8-10-14/h2-11H,1H3
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n/an/a 78n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214076
PNG
(6-methyl-1-phenyl-5-(piperidin-1-yl)-1H-pyrazolo[3...)
Show SMILES Cc1nc2n(ncc2c(=O)n1N1CCCCC1)-c1ccccc1
Show InChI InChI=1S/C17H19N5O/c1-13-19-16-15(12-18-21(16)14-8-4-2-5-9-14)17(23)22(13)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
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n/an/a 91n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214074
PNG
(3-(5-(4-chlorophenyl)-6-methyl-4-oxo-4,5-dihydropy...)
Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccc(Cl)cc1)-c1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H14ClN5O3S/c1-11-22-17-16(18(25)23(11)13-7-5-12(19)6-8-13)10-21-24(17)14-3-2-4-15(9-14)28(20,26)27/h2-10H,1H3,(H2,20,26,27)
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n/an/a 127n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50007921
PNG
(3-{2-[2-(2-{2-[2-(2-Amino-3-carboxy-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O13S2/c1-73-18-16-34(55-47(70)37(21-28-12-14-30(60)15-13-28)58-44(67)32(50)23-41(62)63)45(68)53-26-40(61)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(71)56-35(17-19-74-2)46(69)59-39(24-42(64)65)49(72)57-36(43(51)66)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52,60H,16-24,26,50H2,1-2H3,(H2,51,66)(H,53,68)(H,54,61)(H,55,70)(H,56,71)(H,57,72)(H,58,67)(H,59,69)(H,62,63)(H,64,65)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214088
PNG
(5-(4-chlorophenyl)-6-methyl-1-m-tolyl-1H-pyrazolo[...)
Show SMILES Cc1cccc(c1)-n1ncc2c1nc(C)n(-c1ccc(Cl)cc1)c2=O
Show InChI InChI=1S/C19H15ClN4O/c1-12-4-3-5-16(10-12)24-18-17(11-21-24)19(25)23(13(2)22-18)15-8-6-14(20)7-9-15/h3-11H,1-2H3
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n/an/a 180n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50007921
PNG
(3-{2-[2-(2-{2-[2-(2-Amino-3-carboxy-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O13S2/c1-73-18-16-34(55-47(70)37(21-28-12-14-30(60)15-13-28)58-44(67)32(50)23-41(62)63)45(68)53-26-40(61)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(71)56-35(17-19-74-2)46(69)59-39(24-42(64)65)49(72)57-36(43(51)66)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52,60H,16-24,26,50H2,1-2H3,(H2,51,66)(H,53,68)(H,54,61)(H,55,70)(H,56,71)(H,57,72)(H,58,67)(H,59,69)(H,62,63)(H,64,65)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214079
PNG
(1-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-1H-...)
Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccc(Cl)cc1)-c1cccc(Cl)c1
Show InChI InChI=1S/C18H12Cl2N4O/c1-11-22-17-16(10-21-24(17)15-4-2-3-13(20)9-15)18(25)23(11)14-7-5-12(19)6-8-14/h2-10H,1H3
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n/an/a 220n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214075
PNG
(5-(4-chlorophenyl)-6-methyl-1-(pyridin-3-yl)-1H-py...)
Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccc(Cl)cc1)-c1cccnc1
Show InChI InChI=1S/C17H12ClN5O/c1-11-21-16-15(10-20-23(16)14-3-2-8-19-9-14)17(24)22(11)13-6-4-12(18)5-7-13/h2-10H,1H3
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n/an/a 230n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214071
PNG
(5-(azepan-1-yl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-...)
Show SMILES Cc1nc2n(ncc2c(=O)n1N1CCCCCC1)-c1ccccc1
Show InChI InChI=1S/C18H21N5O/c1-14-20-17-16(13-19-22(17)15-9-5-4-6-10-15)18(24)23(14)21-11-7-2-3-8-12-21/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
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n/an/a 240n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214073
PNG
(5-(4-chlorophenyl)-6-methyl-1-phenyl-1H-pyrazolo[3...)
Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C18H13ClN4O/c1-12-21-17-16(11-20-23(17)15-5-3-2-4-6-15)18(24)22(12)14-9-7-13(19)8-10-14/h2-11H,1H3
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n/an/a 242n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214089
PNG
(5-(4-chlorophenyl)-6-methyl-1-o-tolyl-1H-pyrazolo[...)
Show SMILES Cc1ccccc1-n1ncc2c1nc(C)n(-c1ccc(Cl)cc1)c2=O
Show InChI InChI=1S/C19H15ClN4O/c1-12-5-3-4-6-17(12)24-18-16(11-21-24)19(25)23(13(2)22-18)15-9-7-14(20)8-10-15/h3-11H,1-2H3
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n/an/a 350n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50007923
PNG
(3-[5-aminocarboxybenzyl-1-[2-(1H-3-indolyl)-1-buty...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H53N7O10/c1-43(2,3)60-42(58)50-34(23-29-25-46-31-19-11-10-18-30(29)31)39(55)47-32(20-12-13-21-45-41(57)59-26-28-16-8-5-9-17-28)38(54)49-35(24-36(51)52)40(56)48-33(37(44)53)22-27-14-6-4-7-15-27/h4-11,14-19,25,32-35,46H,12-13,20-24,26H2,1-3H3,(H2,44,53)(H,45,57)(H,47,55)(H,48,56)(H,49,54)(H,50,58)(H,51,52)/t32-,33-,34-,35-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214085
PNG
(5-(4-chlorophenyl)-1-cycloheptyl-6-methyl-1H-pyraz...)
Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccc(Cl)cc1)C1CCCCCC1
Show InChI InChI=1S/C19H21ClN4O/c1-13-22-18-17(12-21-24(18)16-6-4-2-3-5-7-16)19(25)23(13)15-10-8-14(20)9-11-15/h8-12,16H,2-7H2,1H3
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n/an/a 520n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against isomeric form of Neuronal nitric oxide synthase measured by citrulline assay

J Med Chem 41: 2636-42 (1998)


Article DOI: 10.1021/jm980073h
BindingDB Entry DOI: 10.7270/Q26Q1WD7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214077
PNG
(5-cycloheptyl-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]...)
Show SMILES Cc1nc2n(ncc2c(=O)n1C1CCCCCC1)-c1ccccc1
Show InChI InChI=1S/C19H22N4O/c1-14-21-18-17(13-20-23(18)16-11-7-4-8-12-16)19(24)22(14)15-9-5-2-3-6-10-15/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3
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n/an/a 760n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214082
PNG
(5-(4-chloro-3-fluorophenyl)-6-methyl-1-phenyl-1H-p...)
Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccc(Cl)c(F)c1)-c1ccccc1
Show InChI InChI=1S/C18H12ClFN4O/c1-11-22-17-14(10-21-24(17)12-5-3-2-4-6-12)18(25)23(11)13-7-8-15(19)16(20)9-13/h2-10H,1H3
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n/an/a 800n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50007924
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES Cc1cccc(C)c1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H56N8O9/c1-26-14-13-15-27(2)37(26)52-42(59)46-21-12-11-20-32(39(56)50-35(24-36(53)54)41(58)49-33(38(45)55)22-28-16-7-6-8-17-28)48-40(57)34(51-43(60)61-44(3,4)5)23-29-25-47-31-19-10-9-18-30(29)31/h6-10,13-19,25,32-35,47H,11-12,20-24H2,1-5H3,(H2,45,55)(H,48,57)(H,49,58)(H,50,56)(H,51,60)(H,53,54)(H2,46,52,59)/t32-,33-,34-,35-/m0/s1
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n/an/a 930n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50007918
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C42H52N8O9/c1-42(2,3)59-41(58)50-33(23-27-25-45-30-19-11-10-18-29(27)30)38(55)47-31(20-12-13-21-44-40(57)46-28-16-8-5-9-17-28)37(54)49-34(24-35(51)52)39(56)48-32(36(43)53)22-26-14-6-4-7-15-26/h4-11,14-19,25,31-34,45H,12-13,20-24H2,1-3H3,(H2,43,53)(H,47,55)(H,48,56)(H,49,54)(H,50,58)(H,51,52)(H2,44,46,57)/t31-,32-,33-,34-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214083
PNG
(1,5-bis(4-chlorophenyl)-6-methyl-1H-pyrazolo[3,4-d...)
Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H12Cl2N4O/c1-11-22-17-16(10-21-24(17)15-8-4-13(20)5-9-15)18(25)23(11)14-6-2-12(19)3-7-14/h2-10H,1H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of conversion of radiolabeled arginine to citrulline by isomeric form of nitric oxide synthase Endothelial nitric oxide synthase ...

J Med Chem 41: 2636-42 (1998)


Article DOI: 10.1021/jm980073h
BindingDB Entry DOI: 10.7270/Q26Q1WD7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50007922
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES Cc1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
Show InChI InChI=1S/C43H54N8O9/c1-26-17-19-29(20-18-26)47-41(58)45-21-11-10-16-32(38(55)50-35(24-36(52)53)40(57)49-33(37(44)54)22-27-12-6-5-7-13-27)48-39(56)34(51-42(59)60-43(2,3)4)23-28-25-46-31-15-9-8-14-30(28)31/h5-9,12-15,17-20,25,32-35,46H,10-11,16,21-24H2,1-4H3,(H2,44,54)(H,48,56)(H,49,57)(H,50,55)(H,51,59)(H,52,53)(H2,45,47,58)/t32-,33-,34-,35-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214087
PNG
(4-(5-(4-chlorophenyl)-6-methyl-4-oxo-4,5-dihydropy...)
Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccc(Cl)cc1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H14ClN5O3S/c1-11-22-17-16(18(25)23(11)13-4-2-12(19)3-5-13)10-21-24(17)14-6-8-15(9-7-14)28(20,26)27/h2-10H,1H3,(H2,20,26,27)
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n/an/a 1.41E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50007925
PNG
((S)-3-[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H...)
Show SMILES Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H54N8O9/c1-26-14-8-10-18-30(26)50-41(58)45-21-13-12-20-32(38(55)49-35(24-36(52)53)40(57)48-33(37(44)54)22-27-15-6-5-7-16-27)47-39(56)34(51-42(59)60-43(2,3)4)23-28-25-46-31-19-11-9-17-29(28)31/h5-11,14-19,25,32-35,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/t32-,33-,34-,35-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50002477
PNG
((S)-3-{(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)/t24-,25-,26-,27-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50007916
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C42H51ClN8O9/c1-42(2,3)60-41(59)51-33(22-26-24-46-29-17-9-7-15-27(26)29)38(56)47-31(19-11-12-20-45-40(58)50-30-18-10-8-16-28(30)43)37(55)49-34(23-35(52)53)39(57)48-32(36(44)54)21-25-13-5-4-6-14-25/h4-10,13-18,24,31-34,46H,11-12,19-23H2,1-3H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/t31-,32-,33-,34-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50007926
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9/c1-22(45)39-17-11-10-16-27(33(49)43-30(20-31(46)47)35(51)42-28(32(38)48)18-23-12-6-5-7-13-23)41-34(50)29(44-36(52)53-37(2,3)4)19-24-21-40-26-15-9-8-14-25(24)26/h5-9,12-15,21,27-30,40H,10-11,16-20H2,1-4H3,(H2,38,48)(H,39,45)(H,41,50)(H,42,51)(H,43,49)(H,44,52)(H,46,47)/t27-,28-,29-,30-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50007917
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES Cc1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
Show InChI InChI=1S/C43H54N8O9/c1-26-13-12-16-29(21-26)47-41(58)45-20-11-10-19-32(38(55)50-35(24-36(52)53)40(57)49-33(37(44)54)22-27-14-6-5-7-15-27)48-39(56)34(51-42(59)60-43(2,3)4)23-28-25-46-31-18-9-8-17-30(28)31/h5-9,12-18,21,25,32-35,46H,10-11,19-20,22-24H2,1-4H3,(H2,44,54)(H,48,56)(H,49,57)(H,50,55)(H,51,59)(H,52,53)(H2,45,47,58)/t32-,33-,34-,35-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))		BDBM50214090
PNG
(5-(4-hydroxyphenyl)-6-methyl-1-phenyl-1H-pyrazolo[...)
Show SMILES Cc1nc2n(ncc2c(=O)n1-c1ccc(O)cc1)-c1ccccc1
Show InChI InChI=1S/C18H14N4O2/c1-12-20-17-16(11-19-22(17)14-5-3-2-4-6-14)18(24)21(12)13-7-9-15(23)10-8-13/h2-11,23H,1H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR1 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50065362
PNG
((S)-2-Amino-5-(5-methyl-2-nitro-phenylamino)-penta...)
Show SMILES Cc1ccc(c(NCCC[C@H](N)C(O)=O)c1)[N+]([O-])=O
Show InChI InChI=1S/C12H17N3O4/c1-8-4-5-11(15(18)19)10(7-8)14-6-2-3-9(13)12(16)17/h4-5,7,9,14H,2-3,6,13H2,1H3,(H,16,17)/t9-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain

J Med Chem 41: 2636-42 (1998)


Article DOI: 10.1021/jm980073h
BindingDB Entry DOI: 10.7270/Q26Q1WD7
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50065369
PNG
(CHEMBL89454 | N*1*-(5-Methyl-2-nitro-phenyl)-butan...)
Show SMILES Cc1ccc(c(NCCCCN)c1)[N+]([O-])=O
Show InChI InChI=1S/C11H17N3O2/c1-9-4-5-11(14(15)16)10(8-9)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain

J Med Chem 41: 2636-42 (1998)


Article DOI: 10.1021/jm980073h
BindingDB Entry DOI: 10.7270/Q26Q1WD7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))		BDBM50214076
PNG
(6-methyl-1-phenyl-5-(piperidin-1-yl)-1H-pyrazolo[3...)
Show SMILES Cc1nc2n(ncc2c(=O)n1N1CCCCC1)-c1ccccc1
Show InChI InChI=1S/C17H19N5O/c1-13-19-16-15(12-18-21(16)14-8-4-2-5-9-14)17(23)22(13)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50065366
PNG
((S)-2-Amino-5-(5-methyl-2-nitro-phenylamino)-penta...)
Show SMILES Cc1ccc(c(NCCC[C@H](N)CO)c1)[N+]([O-])=O
Show InChI InChI=1S/C12H19N3O3/c1-9-4-5-12(15(17)18)11(7-9)14-6-2-3-10(13)8-16/h4-5,7,10,14,16H,2-3,6,8,13H2,1H3/t10-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain

J Med Chem 41: 2636-42 (1998)


Article DOI: 10.1021/jm980073h
BindingDB Entry DOI: 10.7270/Q26Q1WD7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))		BDBM50214071
PNG
(5-(azepan-1-yl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-...)
Show SMILES Cc1nc2n(ncc2c(=O)n1N1CCCCCC1)-c1ccccc1
Show InChI InChI=1S/C18H21N5O/c1-14-20-17-16(13-19-22(17)15-9-5-4-6-10-15)18(24)23(14)21-11-7-2-3-8-12-21/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
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n/an/a 3.60E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay

Bioorg Med Chem Lett 17: 4303-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.028
BindingDB Entry DOI: 10.7270/Q2445M5T
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50007919
PNG
(3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indoly...)
Show SMILES COc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H54N8O10/c1-43(2,3)61-42(59)51-33(23-27-25-46-29-17-9-8-16-28(27)29)39(56)47-31(19-12-13-21-45-41(58)50-30-18-10-11-20-35(30)60-4)38(55)49-34(24-36(52)53)40(57)48-32(37(44)54)22-26-14-6-5-7-15-26/h5-11,14-18,20,25,31-34,46H,12-13,19,21-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/t31-,32-,33-,34-/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50065364
PNG
((S)-2-Amino-5-(5-methyl-2-nitro-phenoxy)-pentanoic...)
Show SMILES Cc1ccc(c(OCCC[C@H](N)C(O)=O)c1)[N+]([O-])=O
Show InChI InChI=1S/C12H16N2O5/c1-8-4-5-10(14(17)18)11(7-8)19-6-2-3-9(13)12(15)16/h4-5,7,9H,2-3,6,13H2,1H3,(H,15,16)/t9-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain

J Med Chem 41: 2636-42 (1998)


Article DOI: 10.1021/jm980073h
BindingDB Entry DOI: 10.7270/Q26Q1WD7
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50065359
PNG
((S)-2-Amino-5-(5-methyl-2-nitro-phenylsulfanyl)-pe...)
Show SMILES Cc1ccc(c(SCCC[C@H](N)C(O)=O)c1)[N+]([O-])=O
Show InChI InChI=1S/C12H16N2O4S/c1-8-4-5-10(14(17)18)11(7-8)19-6-2-3-9(13)12(15)16/h4-5,7,9H,2-3,6,13H2,1H3,(H,15,16)/t9-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells

J Med Chem 41: 2636-42 (1998)


Article DOI: 10.1021/jm980073h
BindingDB Entry DOI: 10.7270/Q26Q1WD7
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50007923
PNG
(3-[5-aminocarboxybenzyl-1-[2-(1H-3-indolyl)-1-buty...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H53N7O10/c1-43(2,3)60-42(58)50-34(23-29-25-46-31-19-11-10-18-30(29)31)39(55)47-32(20-12-13-21-45-41(57)59-26-28-16-8-5-9-17-28)38(54)49-35(24-36(51)52)40(56)48-33(37(44)53)22-27-14-6-4-7-15-27/h4-11,14-19,25,32-35,46H,12-13,20-24,26H2,1-3H3,(H2,44,53)(H,45,57)(H,47,55)(H,48,56)(H,49,54)(H,50,58)(H,51,52)/t32-,33-,34-,35-/m0/s1
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PC sid
UniChem

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n/an/a 4.90E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50065362
PNG
((S)-2-Amino-5-(5-methyl-2-nitro-phenylamino)-penta...)
Show SMILES Cc1ccc(c(NCCC[C@H](N)C(O)=O)c1)[N+]([O-])=O
Show InChI InChI=1S/C12H17N3O4/c1-8-4-5-11(15(18)19)10(7-8)14-6-2-3-9(13)12(16)17/h4-5,7,9,14H,2-3,6,13H2,1H3,(H,16,17)/t9-/m0/s1
PDB
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UniChem

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n/an/a 5.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of conversion of radiolabeled arginine to citrulline by isomeric form of nitric oxide synthase Endothelial nitric oxide synthase ...

J Med Chem 41: 2636-42 (1998)


Article DOI: 10.1021/jm980073h
BindingDB Entry DOI: 10.7270/Q26Q1WD7
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50065366
PNG
((S)-2-Amino-5-(5-methyl-2-nitro-phenylamino)-penta...)
Show SMILES Cc1ccc(c(NCCC[C@H](N)CO)c1)[N+]([O-])=O
Show InChI InChI=1S/C12H19N3O3/c1-9-4-5-12(15(17)18)11(7-9)14-6-2-3-10(13)8-16/h4-5,7,10,14,16H,2-3,6,8,13H2,1H3/t10-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells

J Med Chem 41: 2636-42 (1998)


Article DOI: 10.1021/jm980073h
BindingDB Entry DOI: 10.7270/Q26Q1WD7
More data for this
Ligand-Target Pair
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