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Compile Data Set for Download or QSAR

Found 274 hits with Last Name = 'lawton' and Initial = 'g'   
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
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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14n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278675
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethylamino)-ethoxy...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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15n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278676
PNG
((+/-)-cis-N-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H28FN5O/c1-14-7-18(26-20(23)8-14)10-16-11-25-12-19(16)27-21(28)13-24-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24-25H,5-6,10-13H2,1H3,(H2,23,26)(H,27,28)/t16-,19+/m0/s1
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53n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM29234
PNG
(CHEMBL481815 | US9090589, 6 | aminopyridine-pyrrol...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1 |r|
Show InChI InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
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85 -41.0n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21961
PNG
((2S,4R)-4-[(2S)-2-amino-5-(1-nitrocarbamimidamido)...)
Show SMILES N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O |w:5.4|
Show InChI InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1
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100 -40.6n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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150 -39.6n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM29235
PNG
(aminopyridine-pyrrolidine, 7)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1 |r|
Show InChI InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
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250 -38.3n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM22030
PNG
((2S)-2-amino-N-[(1S)-3-amino-1-(aminocarbonyl)prop...)
Show SMILES NCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N[N+]([O-])=O)C(N)=O |r,w:12.11|
Show InChI InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7-/m0/s1
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300 -37.9n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1
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388 -37.2n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278744
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethoxy)ethylamino)...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCOCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-24-14-20(17)25-6-8-27-7-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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400n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain [D597N,M336V]


(Rattus norvegicus (rat))
BDBM29234
PNG
(CHEMBL481815 | US9090589, 6 | aminopyridine-pyrrol...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1 |r|
Show InChI InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
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1.20E+3 -34.4n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278745
PNG
((+/-)-cis-2-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCC(=O)NCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)10-16-11-24-12-19(16)28-13-21(27)25-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50278744
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethoxy)ethylamino)...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCOCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-24-14-20(17)25-6-8-27-7-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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4.00E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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4.00E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278746
PNG
((+/-)-cis-N-(2-(4-((6-Amino-4-methylpyridin-2-yl)-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNC(=O)Cc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)11-16-12-24-13-19(16)28-6-5-25-21(27)10-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50278676
PNG
((+/-)-cis-N-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H28FN5O/c1-14-7-18(26-20(23)8-14)10-16-11-25-12-19(16)27-21(28)13-24-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24-25H,5-6,10-13H2,1H3,(H2,23,26)(H,27,28)/t16-,19+/m0/s1
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5.40E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain [D597N,M336V]


(Rattus norvegicus (rat))
BDBM29235
PNG
(aminopyridine-pyrrolidine, 7)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1 |r|
Show InChI InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
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6.10E+3 -30.3n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM29232
PNG
(3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrroli...)
Show SMILES Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1 |r|
Show InChI InChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12+/m0/s1
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9.40E+3 -29.2n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50278675
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethylamino)-ethoxy...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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9.50E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50278676
PNG
((+/-)-cis-N-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H28FN5O/c1-14-7-18(26-20(23)8-14)10-16-11-25-12-19(16)27-21(28)13-24-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24-25H,5-6,10-13H2,1H3,(H2,23,26)(H,27,28)/t16-,19+/m0/s1
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2.70E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50278675
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethylamino)-ethoxy...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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3.10E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50278744
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethoxy)ethylamino)...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCOCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-24-14-20(17)25-6-8-27-7-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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3.30E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain [D597N,M336V]


(Rattus norvegicus (rat))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1
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3.67E+4 -25.7n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain [D597N,M336V]


(Rattus norvegicus (rat))
BDBM29232
PNG
(3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrroli...)
Show SMILES Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1 |r|
Show InChI InChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12+/m0/s1
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4.92E+4 -25.0n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50278745
PNG
((+/-)-cis-2-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCC(=O)NCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)10-16-11-24-12-19(16)28-13-21(27)25-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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5.20E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50278746
PNG
((+/-)-cis-N-(2-(4-((6-Amino-4-methylpyridin-2-yl)-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNC(=O)Cc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)11-16-12-24-13-19(16)28-6-5-25-21(27)10-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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7.70E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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8.00E+4 -23.8n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM29234
PNG
(CHEMBL481815 | US9090589, 6 | aminopyridine-pyrrol...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1 |r|
Show InChI InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
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8.52E+4 -23.6n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM29235
PNG
(aminopyridine-pyrrolidine, 7)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1 |r|
Show InChI InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
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9.52E+4 -23.3n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM22030
PNG
((2S)-2-amino-N-[(1S)-3-amino-1-(aminocarbonyl)prop...)
Show SMILES NCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N[N+]([O-])=O)C(N)=O |r,w:12.11|
Show InChI InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7-/m0/s1
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1.07E+5 -23.0n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50278746
PNG
((+/-)-cis-N-(2-(4-((6-Amino-4-methylpyridin-2-yl)-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNC(=O)Cc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)11-16-12-24-13-19(16)28-6-5-25-21(27)10-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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1.07E+5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM21961
PNG
((2S,4R)-4-[(2S)-2-amino-5-(1-nitrocarbamimidamido)...)
Show SMILES N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O |w:5.4|
Show InChI InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1
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1.10E+5 -23.0n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50278745
PNG
((+/-)-cis-2-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCC(=O)NCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)10-16-11-24-12-19(16)28-13-21(27)25-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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1.45E+5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM29232
PNG
(3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrroli...)
Show SMILES Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1 |r|
Show InChI InChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12+/m0/s1
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3.67E+5 -19.9n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1
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PubMed
4.17E+5 -19.6n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
72 kDa type IV collagenase/Collagenase 3/Interstitial collagenase/Matrix metalloproteinase-9/Neutrophil collagenase


(Homo sapiens (Human))
BDBM50290085
PNG
((2S,3R)-N*4*-((R)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C24H34N4O6/c1-13(2)11-16(19(29)26-18(21(31)25-6)24(3,4)5)17(20(30)27-34)12-28-22(32)14-9-7-8-10-15(14)23(28)33/h7-10,13,16-18,34H,11-12H2,1-6H3,(H,25,31)(H,26,29)(H,27,30)/t16-,17-,18+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)


Bioorg Med Chem Lett 7: 2299-2302 (1997)


Article DOI: 10.1016/S0960-894X(97)00416-2
BindingDB Entry DOI: 10.7270/Q26T0MM8
More data for this
Ligand-Target Pair
72 kDa type IV collagenase/Collagenase 3/Interstitial collagenase/Matrix metalloproteinase-9/Neutrophil collagenase


(Homo sapiens (Human))
BDBM50290088
PNG
((2S,3R)-N*1*-((R)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C22H39N5O6/c1-12(2)10-13(16(28)24-15(18(30)23-8)21(3,4)5)14(17(29)25-33)11-27-19(31)22(6,7)26(9)20(27)32/h12-15,33H,10-11H2,1-9H3,(H,23,30)(H,24,28)(H,25,29)/t13-,14-,15+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)


Bioorg Med Chem Lett 7: 2299-2302 (1997)


Article DOI: 10.1016/S0960-894X(97)00416-2
BindingDB Entry DOI: 10.7270/Q26T0MM8
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50290089
PNG
((2R,3R)-N*1*-[2,2-Dimethyl-1-((R)-methylcarbamoyl)...)
Show SMILES CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](C)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C16H31N3O4/c1-9(2)8-11(10(3)13(20)19-23)14(21)18-12(15(22)17-7)16(4,5)6/h9-12,23H,8H2,1-7H3,(H,17,22)(H,18,21)(H,19,20)/t10-,11-,12+/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human gelatinase B, MMP9


Bioorg Med Chem Lett 7: 2299-2302 (1997)


Article DOI: 10.1016/S0960-894X(97)00416-2
BindingDB Entry DOI: 10.7270/Q26T0MM8
More data for this
Ligand-Target Pair
72 kDa type IV collagenase/Collagenase 3/Interstitial collagenase/Matrix metalloproteinase-9/Neutrophil collagenase


(Homo sapiens (Human))
BDBM50290089
PNG
((2R,3R)-N*1*-[2,2-Dimethyl-1-((R)-methylcarbamoyl)...)
Show SMILES CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](C)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C16H31N3O4/c1-9(2)8-11(10(3)13(20)19-23)14(21)18-12(15(22)17-7)16(4,5)6/h9-12,23H,8H2,1-7H3,(H,17,22)(H,18,21)(H,19,20)/t10-,11-,12+/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)


Bioorg Med Chem Lett 7: 2299-2302 (1997)


Article DOI: 10.1016/S0960-894X(97)00416-2
BindingDB Entry DOI: 10.7270/Q26T0MM8
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50290088
PNG
((2S,3R)-N*1*-((R)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C22H39N5O6/c1-12(2)10-13(16(28)24-15(18(30)23-8)21(3,4)5)14(17(29)25-33)11-27-19(31)22(6,7)26(9)20(27)32/h12-15,33H,10-11H2,1-9H3,(H,23,30)(H,24,28)(H,25,29)/t13-,14-,15+/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human gelatinase B, MMP9


Bioorg Med Chem Lett 7: 2299-2302 (1997)


Article DOI: 10.1016/S0960-894X(97)00416-2
BindingDB Entry DOI: 10.7270/Q26T0MM8
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Rattus norvegicus (Rat))
BDBM50282632
PNG
(3-((3aR,10aR)-2-Methyl-2,3,3a,4,10,10a-hexahydro-1...)
Show SMILES CN1C[C@@H]2Cc3c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c4ccccc4n3C[C@H]2C1 |r,t:7|
Show InChI InChI=1S/C28H26N4O2/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34)/t16-,17+/m0/s1
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n/an/a 2.85n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C alpha


Bioorg Med Chem Lett 4: 1303-1308 (1994)


Article DOI: 10.1016/S0960-894X(01)80349-8
BindingDB Entry DOI: 10.7270/Q27H1JJ4
More data for this
Ligand-Target Pair
Protein kinase C beta type


(Rattus norvegicus (rat))
BDBM2714
PNG
(3-[(2S)-2-(aminomethyl)-1H,2H,3H,4H-pyrido[1,2-a]i...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2c3C[C@@H](CN)CCn3c3ccccc23)c2ccccc12 |r,t:4|
Show InChI InChI=1S/C26H24N4O2/c1-29-14-18(16-6-2-4-8-19(16)29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-20(17)30-11-10-15(13-27)12-21(22)30/h2-9,14-15H,10-13,27H2,1H3,(H,28,31,32)/t15-/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Roche Products Limited



Assay Description
The activity of PKC, activated by phosphatidylerine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich his...


J Med Chem 36: 21-9 (1993)


Article DOI: 10.1021/jm00053a003
BindingDB Entry DOI: 10.7270/Q29P2ZTD
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50290085
PNG
((2S,3R)-N*4*-((R)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C24H34N4O6/c1-13(2)11-16(19(29)26-18(21(31)25-6)24(3,4)5)17(20(30)27-34)12-28-22(32)14-9-7-8-10-15(14)23(28)33/h7-10,13,16-18,34H,11-12H2,1-6H3,(H,25,31)(H,26,29)(H,27,30)/t16-,17-,18+/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human gelatinase B, MMP9


Bioorg Med Chem Lett 7: 2299-2302 (1997)


Article DOI: 10.1016/S0960-894X(97)00416-2
BindingDB Entry DOI: 10.7270/Q26T0MM8
More data for this
Ligand-Target Pair
72 kDa type IV collagenase/Collagenase 3/Interstitial collagenase/Matrix metalloproteinase-9/Neutrophil collagenase


(Homo sapiens (Human))
BDBM50290086
PNG
((R)-N*1*-[2,2-Dimethyl-1-((R)-methylcarbamoyl)-pro...)
Show SMILES CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)CC(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12+/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)


Bioorg Med Chem Lett 7: 2299-2302 (1997)


Article DOI: 10.1016/S0960-894X(97)00416-2
BindingDB Entry DOI: 10.7270/Q26T0MM8
More data for this
Ligand-Target Pair
Protein kinase C beta type


(Rattus norvegicus (rat))
BDBM50282632
PNG
(3-((3aR,10aR)-2-Methyl-2,3,3a,4,10,10a-hexahydro-1...)
Show SMILES CN1C[C@@H]2Cc3c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c4ccccc4n3C[C@H]2C1 |r,t:7|
Show InChI InChI=1S/C28H26N4O2/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34)/t16-,17+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C beta 1


Bioorg Med Chem Lett 4: 1303-1308 (1994)


Article DOI: 10.1016/S0960-894X(01)80349-8
BindingDB Entry DOI: 10.7270/Q27H1JJ4
More data for this
Ligand-Target Pair
Protein kinase C gamma type


(Rattus norvegicus)
BDBM50282632
PNG
(3-((3aR,10aR)-2-Methyl-2,3,3a,4,10,10a-hexahydro-1...)
Show SMILES CN1C[C@@H]2Cc3c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c4ccccc4n3C[C@H]2C1 |r,t:7|
Show InChI InChI=1S/C28H26N4O2/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34)/t16-,17+/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C gamma (PKC)


Bioorg Med Chem Lett 4: 1303-1308 (1994)


Article DOI: 10.1016/S0960-894X(01)80349-8
BindingDB Entry DOI: 10.7270/Q27H1JJ4
More data for this
Ligand-Target Pair
Protein kinase C beta type


(Rattus norvegicus (rat))
BDBM50282632
PNG
(3-((3aR,10aR)-2-Methyl-2,3,3a,4,10,10a-hexahydro-1...)
Show SMILES CN1C[C@@H]2Cc3c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c4ccccc4n3C[C@H]2C1 |r,t:7|
Show InChI InChI=1S/C28H26N4O2/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34)/t16-,17+/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C beta


Bioorg Med Chem Lett 4: 1303-1308 (1994)


Article DOI: 10.1016/S0960-894X(01)80349-8
BindingDB Entry DOI: 10.7270/Q27H1JJ4
More data for this
Ligand-Target Pair
72 kDa type IV collagenase/Collagenase 3/Interstitial collagenase/Matrix metalloproteinase-9/Neutrophil collagenase


(Homo sapiens (Human))
BDBM50290090
PNG
((2S,3R)-3-Cyclopentylmethyl-N-hydroxy-4-oxo-4-pipe...)
Show SMILES CN1C(=O)N(C[C@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)


Bioorg Med Chem Lett 7: 2299-2302 (1997)


Article DOI: 10.1016/S0960-894X(97)00416-2
BindingDB Entry DOI: 10.7270/Q26T0MM8
More data for this
Ligand-Target Pair
Protein kinase C beta type


(Rattus norvegicus (rat))
BDBM2700
PNG
(3-[2-(aminomethyl)-1H,2H,3H,4H-pyrido[1,2-a]indol-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2c3CC(CN)CCn3c3ccccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C26H24N4O2/c1-29-14-18(16-6-2-4-8-19(16)29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-20(17)30-11-10-15(13-27)12-21(22)30/h2-9,14-15H,10-13,27H2,1H3,(H,28,31,32)
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n/an/a 7.60n/an/an/an/a7.530



Roche Products Limited



Assay Description
The activity of PKC, activated by phosphatidylerine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich his...


J Med Chem 36: 21-9 (1993)


Article DOI: 10.1021/jm00053a003
BindingDB Entry DOI: 10.7270/Q29P2ZTD
More data for this
Ligand-Target Pair
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