Found 86 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50176062
(3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-...)Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
| DrugBank
Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50176062
(3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-...)Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
| DrugBank
Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384903
(CHEMBL2036267)Show SMILES CN(C)[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(16.22,-3.48,;14.68,-3.47,;13.92,-2.13,;13.9,-4.8,;12.36,-4.79,;11.58,-6.12,;12.34,-7.45,;13.89,-7.46,;14.66,-6.14,;11.56,-8.78,;12.48,-10.03,;11.56,-11.28,;10.09,-10.81,;8.76,-11.58,;7.42,-10.81,;7.42,-9.26,;8.75,-8.49,;10.09,-9.25,;6.09,-8.49,;4.76,-9.26,;4.76,-10.8,;3.42,-8.49,;3.4,-6.95,;1.93,-6.5,;1.05,-7.76,;1.97,-8.99,)| Show InChI InChI=1S/C21H26N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-4,7,10-14,16,23H,5-6,8-9H2,1-2H3,(H2,22,24)/t14-,16+ | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384902
(CHEMBL2036276)Show SMILES CCN[C@H]1CCC[C@@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-6-3-5-14(11-15)18-13-24-19-9-8-16(12-17(18)19)25-21(22)20-7-4-10-26-20/h4,7-10,12-15,23-24H,2-3,5-6,11H2,1H3,(H2,22,25)/t14-,15-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384907
(CHEMBL2036266)Show SMILES CCNC1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-5,9-13,15,23-24H,2,6-8H2,1H3,(H2,22,25) | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384900
(CHEMBL2036274)Show SMILES CN[C@H]1CCC[C@@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384903
(CHEMBL2036267)Show SMILES CN(C)[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(16.22,-3.48,;14.68,-3.47,;13.92,-2.13,;13.9,-4.8,;12.36,-4.79,;11.58,-6.12,;12.34,-7.45,;13.89,-7.46,;14.66,-6.14,;11.56,-8.78,;12.48,-10.03,;11.56,-11.28,;10.09,-10.81,;8.76,-11.58,;7.42,-10.81,;7.42,-9.26,;8.75,-8.49,;10.09,-9.25,;6.09,-8.49,;4.76,-9.26,;4.76,-10.8,;3.42,-8.49,;3.4,-6.95,;1.93,-6.5,;1.05,-7.76,;1.97,-8.99,)| Show InChI InChI=1S/C21H26N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-4,7,10-14,16,23H,5-6,8-9H2,1-2H3,(H2,22,24)/t14-,16+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384898
(CHEMBL2036270)Show SMILES CCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(9.61,2.88,;8.83,1.56,;7.29,1.57,;6.51,.24,;4.97,.25,;4.18,-1.08,;4.94,-2.41,;6.49,-2.42,;7.27,-1.1,;4.17,-3.74,;5.08,-4.99,;4.17,-6.25,;2.7,-5.77,;1.36,-6.54,;.03,-5.77,;.03,-4.22,;1.36,-3.45,;2.7,-4.22,;-1.3,-3.45,;-2.63,-4.22,;-2.63,-5.76,;-3.97,-3.45,;-3.99,-1.91,;-5.46,-1.46,;-6.34,-2.72,;-5.42,-3.95,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15+ | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 380 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384896
(CHEMBL2036268)Show SMILES CN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wD:5.8,2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14+ | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384896
(CHEMBL2036268)Show SMILES CN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wD:5.8,2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 490 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384898
(CHEMBL2036270)Show SMILES CCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(9.61,2.88,;8.83,1.56,;7.29,1.57,;6.51,.24,;4.97,.25,;4.18,-1.08,;4.94,-2.41,;6.49,-2.42,;7.27,-1.1,;4.17,-3.74,;5.08,-4.99,;4.17,-6.25,;2.7,-5.77,;1.36,-6.54,;.03,-5.77,;.03,-4.22,;1.36,-3.45,;2.7,-4.22,;-1.3,-3.45,;-2.63,-4.22,;-2.63,-5.76,;-3.97,-3.45,;-3.99,-1.91,;-5.46,-1.46,;-6.34,-2.72,;-5.42,-3.95,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 540 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM106722
(CHEMBL2036264 | US8586620, 114)Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-5,7,10-13,16,23H,6,8-9H2,1-2H3,(H2,22,24) | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 550 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM106722
(CHEMBL2036264 | US8586620, 114)Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-5,7,10-13,16,23H,6,8-9H2,1-2H3,(H2,22,24) | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 550 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 560 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 560 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50134378
((2S)-5-{[(Z)-amino(imino)methyl]amino}-2-(methylam...)Show SMILES [#6]-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r| Show InChI InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 650 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384901
(CHEMBL2036275)Show SMILES CCN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-6-3-5-14(11-15)18-13-24-19-9-8-16(12-17(18)19)25-21(22)20-7-4-10-26-20/h4,7-10,12-15,23-24H,2-3,5-6,11H2,1H3,(H2,22,25)/t14-,15+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 730 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384902
(CHEMBL2036276)Show SMILES CCN[C@H]1CCC[C@@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-6-3-5-14(11-15)18-13-24-19-9-8-16(12-17(18)19)25-21(22)20-7-4-10-26-20/h4,7-10,12-15,23-24H,2-3,5-6,11H2,1H3,(H2,22,25)/t14-,15-/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 760 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384900
(CHEMBL2036274)Show SMILES CN[C@H]1CCC[C@@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14-/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 880 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50384898
(CHEMBL2036270)Show SMILES CCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(9.61,2.88,;8.83,1.56,;7.29,1.57,;6.51,.24,;4.97,.25,;4.18,-1.08,;4.94,-2.41,;6.49,-2.42,;7.27,-1.1,;4.17,-3.74,;5.08,-4.99,;4.17,-6.25,;2.7,-5.77,;1.36,-6.54,;.03,-5.77,;.03,-4.22,;1.36,-3.45,;2.7,-4.22,;-1.3,-3.45,;-2.63,-4.22,;-2.63,-5.76,;-3.97,-3.45,;-3.99,-1.91,;-5.46,-1.46,;-6.34,-2.72,;-5.42,-3.95,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 927 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50134378
((2S)-5-{[(Z)-amino(imino)methyl]amino}-2-(methylam...)Show SMILES [#6]-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r| Show InChI InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 950 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM106722
(CHEMBL2036264 | US8586620, 114)Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-5,7,10-13,16,23H,6,8-9H2,1-2H3,(H2,22,24) | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM106716
(CHEMBL2036265 | US8586620, 100)Show SMILES CNC1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:17.19,c:5| Show InChI InChI=1S/C20H22N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-4,8-12,14,22-23H,5-7H2,1H3,(H2,21,24) | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384907
(CHEMBL2036266)Show SMILES CCNC1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-5,9-13,15,23-24H,2,6-8H2,1H3,(H2,22,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.42E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384901
(CHEMBL2036275)Show SMILES CCN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-6-3-5-14(11-15)18-13-24-19-9-8-16(12-17(18)19)25-21(22)20-7-4-10-26-20/h4,7-10,12-15,23-24H,2-3,5-6,11H2,1H3,(H2,22,25)/t14-,15+/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM106716
(CHEMBL2036265 | US8586620, 100)Show SMILES CNC1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:17.19,c:5| Show InChI InChI=1S/C20H22N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-4,8-12,14,22-23H,5-7H2,1H3,(H2,21,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.73E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50134378
((2S)-5-{[(Z)-amino(imino)methyl]amino}-2-(methylam...)Show SMILES [#6]-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r| Show InChI InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384897
(CHEMBL2036269)Show SMILES CN[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wU:5.8,wD:2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384897
(CHEMBL2036269)Show SMILES CN[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wU:5.8,wD:2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14- | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384904
(CHEMBL2034995)Show SMILES CN(C)[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wU:6.9,wD:3.2,(18.44,-8.44,;16.9,-8.43,;16.14,-7.09,;16.12,-9.76,;14.58,-9.75,;13.8,-11.08,;14.56,-12.41,;16.11,-12.42,;16.88,-11.1,;13.79,-13.74,;14.7,-14.99,;13.79,-16.25,;12.31,-15.77,;10.98,-16.54,;9.65,-15.77,;9.65,-14.22,;10.98,-13.45,;12.31,-14.22,;8.31,-13.45,;6.98,-14.22,;6.98,-15.76,;5.65,-13.45,;5.63,-11.91,;4.16,-11.46,;3.27,-12.72,;4.2,-13.95,)| Show InChI InChI=1S/C21H26N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-4,7,10-14,16,23H,5-6,8-9H2,1-2H3,(H2,22,24)/t14-,16- | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50384908
(CHEMBL2036271)Show SMILES CCN[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wU:6.9,wD:3.2,(22.56,-11.22,;21.78,-12.55,;20.24,-12.54,;19.46,-13.87,;17.92,-13.86,;17.13,-15.19,;17.89,-16.52,;19.44,-16.53,;20.22,-15.21,;17.12,-17.85,;18.03,-19.1,;17.12,-20.36,;15.65,-19.88,;14.31,-20.65,;12.98,-19.88,;12.98,-18.33,;14.31,-17.56,;15.65,-18.33,;11.65,-17.56,;10.32,-18.33,;10.32,-19.87,;8.98,-17.56,;8.96,-16.02,;7.49,-15.57,;6.61,-16.83,;7.53,-18.06,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15- | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM106722
(CHEMBL2036264 | US8586620, 114)Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-5,7,10-13,16,23H,6,8-9H2,1-2H3,(H2,22,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM106722
(CHEMBL2036264 | US8586620, 114)Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-5,7,10-13,16,23H,6,8-9H2,1-2H3,(H2,22,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM106722
(CHEMBL2036264 | US8586620, 114)Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-5,7,10-13,16,23H,6,8-9H2,1-2H3,(H2,22,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50384896
(CHEMBL2036268)Show SMILES CN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wD:5.8,2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.48E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384904
(CHEMBL2034995)Show SMILES CN(C)[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wU:6.9,wD:3.2,(18.44,-8.44,;16.9,-8.43,;16.14,-7.09,;16.12,-9.76,;14.58,-9.75,;13.8,-11.08,;14.56,-12.41,;16.11,-12.42,;16.88,-11.1,;13.79,-13.74,;14.7,-14.99,;13.79,-16.25,;12.31,-15.77,;10.98,-16.54,;9.65,-15.77,;9.65,-14.22,;10.98,-13.45,;12.31,-14.22,;8.31,-13.45,;6.98,-14.22,;6.98,-15.76,;5.65,-13.45,;5.63,-11.91,;4.16,-11.46,;3.27,-12.72,;4.2,-13.95,)| Show InChI InChI=1S/C21H26N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-4,7,10-14,16,23H,5-6,8-9H2,1-2H3,(H2,22,24)/t14-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.52E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384897
(CHEMBL2036269)Show SMILES CN[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wU:5.8,wD:2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.24E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.76E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.76E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50384908
(CHEMBL2036271)Show SMILES CCN[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wU:6.9,wD:3.2,(22.56,-11.22,;21.78,-12.55,;20.24,-12.54,;19.46,-13.87,;17.92,-13.86,;17.13,-15.19,;17.89,-16.52,;19.44,-16.53,;20.22,-15.21,;17.12,-17.85,;18.03,-19.1,;17.12,-20.36,;15.65,-19.88,;14.31,-20.65,;12.98,-19.88,;12.98,-18.33,;14.31,-17.56,;15.65,-18.33,;11.65,-17.56,;10.32,-18.33,;10.32,-19.87,;8.98,-17.56,;8.96,-16.02,;7.49,-15.57,;6.61,-16.83,;7.53,-18.06,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.52E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384900
(CHEMBL2036274)Show SMILES CN[C@H]1CCC[C@@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.76E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384902
(CHEMBL2036276)Show SMILES CCN[C@H]1CCC[C@@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-6-3-5-14(11-15)18-13-24-19-9-8-16(12-17(18)19)25-21(22)20-7-4-10-26-20/h4,7-10,12-15,23-24H,2-3,5-6,11H2,1H3,(H2,22,25)/t14-,15-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384900
(CHEMBL2036274)Show SMILES CN[C@H]1CCC[C@@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.45E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50384901
(CHEMBL2036275)Show SMILES CCN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-6-3-5-14(11-15)18-13-24-19-9-8-16(12-17(18)19)25-21(22)20-7-4-10-26-20/h4,7-10,12-15,23-24H,2-3,5-6,11H2,1H3,(H2,22,25)/t14-,15+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.63E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]astemizole from human Erg expressed in HEK293 cells after 75 mins |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384903
(CHEMBL2036267)Show SMILES CN(C)[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(16.22,-3.48,;14.68,-3.47,;13.92,-2.13,;13.9,-4.8,;12.36,-4.79,;11.58,-6.12,;12.34,-7.45,;13.89,-7.46,;14.66,-6.14,;11.56,-8.78,;12.48,-10.03,;11.56,-11.28,;10.09,-10.81,;8.76,-11.58,;7.42,-10.81,;7.42,-9.26,;8.75,-8.49,;10.09,-9.25,;6.09,-8.49,;4.76,-9.26,;4.76,-10.8,;3.42,-8.49,;3.4,-6.95,;1.93,-6.5,;1.05,-7.76,;1.97,-8.99,)| Show InChI InChI=1S/C21H26N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-4,7,10-14,16,23H,5-6,8-9H2,1-2H3,(H2,22,24)/t14-,16+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.75E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384898
(CHEMBL2036270)Show SMILES CCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(9.61,2.88,;8.83,1.56,;7.29,1.57,;6.51,.24,;4.97,.25,;4.18,-1.08,;4.94,-2.41,;6.49,-2.42,;7.27,-1.1,;4.17,-3.74,;5.08,-4.99,;4.17,-6.25,;2.7,-5.77,;1.36,-6.54,;.03,-5.77,;.03,-4.22,;1.36,-3.45,;2.7,-4.22,;-1.3,-3.45,;-2.63,-4.22,;-2.63,-5.76,;-3.97,-3.45,;-3.99,-1.91,;-5.46,-1.46,;-6.34,-2.72,;-5.42,-3.95,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384901
(CHEMBL2036275)Show SMILES CCN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-6-3-5-14(11-15)18-13-24-19-9-8-16(12-17(18)19)25-21(22)20-7-4-10-26-20/h4,7-10,12-15,23-24H,2-3,5-6,11H2,1H3,(H2,22,25)/t14-,15+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.92E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50384898
(CHEMBL2036270)Show SMILES CCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(9.61,2.88,;8.83,1.56,;7.29,1.57,;6.51,.24,;4.97,.25,;4.18,-1.08,;4.94,-2.41,;6.49,-2.42,;7.27,-1.1,;4.17,-3.74,;5.08,-4.99,;4.17,-6.25,;2.7,-5.77,;1.36,-6.54,;.03,-5.77,;.03,-4.22,;1.36,-3.45,;2.7,-4.22,;-1.3,-3.45,;-2.63,-4.22,;-2.63,-5.76,;-3.97,-3.45,;-3.99,-1.91,;-5.46,-1.46,;-6.34,-2.72,;-5.42,-3.95,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.15E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50384898
(CHEMBL2036270)Show SMILES CCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(9.61,2.88,;8.83,1.56,;7.29,1.57,;6.51,.24,;4.97,.25,;4.18,-1.08,;4.94,-2.41,;6.49,-2.42,;7.27,-1.1,;4.17,-3.74,;5.08,-4.99,;4.17,-6.25,;2.7,-5.77,;1.36,-6.54,;.03,-5.77,;.03,-4.22,;1.36,-3.45,;2.7,-4.22,;-1.3,-3.45,;-2.63,-4.22,;-2.63,-5.76,;-3.97,-3.45,;-3.99,-1.91,;-5.46,-1.46,;-6.34,-2.72,;-5.42,-3.95,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]astemizole from human Erg expressed in HEK293 cells after 75 mins |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50384898
(CHEMBL2036270)Show SMILES CCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(9.61,2.88,;8.83,1.56,;7.29,1.57,;6.51,.24,;4.97,.25,;4.18,-1.08,;4.94,-2.41,;6.49,-2.42,;7.27,-1.1,;4.17,-3.74,;5.08,-4.99,;4.17,-6.25,;2.7,-5.77,;1.36,-6.54,;.03,-5.77,;.03,-4.22,;1.36,-3.45,;2.7,-4.22,;-1.3,-3.45,;-2.63,-4.22,;-2.63,-5.76,;-3.97,-3.45,;-3.99,-1.91,;-5.46,-1.46,;-6.34,-2.72,;-5.42,-3.95,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.31E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50384898
(CHEMBL2036270)Show SMILES CCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(9.61,2.88,;8.83,1.56,;7.29,1.57,;6.51,.24,;4.97,.25,;4.18,-1.08,;4.94,-2.41,;6.49,-2.42,;7.27,-1.1,;4.17,-3.74,;5.08,-4.99,;4.17,-6.25,;2.7,-5.77,;1.36,-6.54,;.03,-5.77,;.03,-4.22,;1.36,-3.45,;2.7,-4.22,;-1.3,-3.45,;-2.63,-4.22,;-2.63,-5.76,;-3.97,-3.45,;-3.99,-1.91,;-5.46,-1.46,;-6.34,-2.72,;-5.42,-3.95,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.34E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM106722
(CHEMBL2036264 | US8586620, 114)Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-5,7,10-13,16,23H,6,8-9H2,1-2H3,(H2,22,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384896
(CHEMBL2036268)Show SMILES CN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wD:5.8,2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.54E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50384896
(CHEMBL2036268)Show SMILES CN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wD:5.8,2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.64E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384903
(CHEMBL2036267)Show SMILES CN(C)[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(16.22,-3.48,;14.68,-3.47,;13.92,-2.13,;13.9,-4.8,;12.36,-4.79,;11.58,-6.12,;12.34,-7.45,;13.89,-7.46,;14.66,-6.14,;11.56,-8.78,;12.48,-10.03,;11.56,-11.28,;10.09,-10.81,;8.76,-11.58,;7.42,-10.81,;7.42,-9.26,;8.75,-8.49,;10.09,-9.25,;6.09,-8.49,;4.76,-9.26,;4.76,-10.8,;3.42,-8.49,;3.4,-6.95,;1.93,-6.5,;1.05,-7.76,;1.97,-8.99,)| Show InChI InChI=1S/C21H26N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-4,7,10-14,16,23H,5-6,8-9H2,1-2H3,(H2,22,24)/t14-,16+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.65E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384901
(CHEMBL2036275)Show SMILES CCN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-6-3-5-14(11-15)18-13-24-19-9-8-16(12-17(18)19)25-21(22)20-7-4-10-26-20/h4,7-10,12-15,23-24H,2-3,5-6,11H2,1H3,(H2,22,25)/t14-,15+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM106716
(CHEMBL2036265 | US8586620, 100)Show SMILES CNC1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:17.19,c:5| Show InChI InChI=1S/C20H22N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-4,8-12,14,22-23H,5-7H2,1H3,(H2,21,24) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]astemizole from human Erg expressed in HEK293 cells after 75 mins |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384896
(CHEMBL2036268)Show SMILES CN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wD:5.8,2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.63E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50384896
(CHEMBL2036268)Show SMILES CN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wD:5.8,2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]astemizole from human Erg expressed in HEK293 cells after 75 mins |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384907
(CHEMBL2036266)Show SMILES CCNC1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-5,9-13,15,23-24H,2,6-8H2,1H3,(H2,22,25) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.03E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM106722
(CHEMBL2036264 | US8586620, 114)Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-5,7,10-13,16,23H,6,8-9H2,1-2H3,(H2,22,24) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.71E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM106722
(CHEMBL2036264 | US8586620, 114)Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-5,7,10-13,16,23H,6,8-9H2,1-2H3,(H2,22,24) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.71E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.93E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.93E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM106722
(CHEMBL2036264 | US8586620, 114)Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |w:18.20,c:6| Show InChI InChI=1S/C21H24N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-5,7,10-13,16,23H,6,8-9H2,1-2H3,(H2,22,24) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.14E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.41E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384902
(CHEMBL2036276)Show SMILES CCN[C@H]1CCC[C@@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-6-3-5-14(11-15)18-13-24-19-9-8-16(12-17(18)19)25-21(22)20-7-4-10-26-20/h4,7-10,12-15,23-24H,2-3,5-6,11H2,1H3,(H2,22,25)/t14-,15-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.42E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50384896
(CHEMBL2036268)Show SMILES CN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wD:5.8,2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.73E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.76E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50384896
(CHEMBL2036268)Show SMILES CN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wD:5.8,2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50384898
(CHEMBL2036270)Show SMILES CCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(9.61,2.88,;8.83,1.56,;7.29,1.57,;6.51,.24,;4.97,.25,;4.18,-1.08,;4.94,-2.41,;6.49,-2.42,;7.27,-1.1,;4.17,-3.74,;5.08,-4.99,;4.17,-6.25,;2.7,-5.77,;1.36,-6.54,;.03,-5.77,;.03,-4.22,;1.36,-3.45,;2.7,-4.22,;-1.3,-3.45,;-2.63,-4.22,;-2.63,-5.76,;-3.97,-3.45,;-3.99,-1.91,;-5.46,-1.46,;-6.34,-2.72,;-5.42,-3.95,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50384899
(CHEMBL2036272)Show SMILES CN[C@H]1CCC[C@H](C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19| Show InChI InChI=1S/C20H24N4S/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24)/t13-,14+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50384896
(CHEMBL2036268)Show SMILES CN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wD:5.8,2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384897
(CHEMBL2036269)Show SMILES CN[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:17.19,wU:5.8,wD:2.1,(11.34,3.76,;9.8,3.77,;9.03,2.44,;7.48,2.45,;6.7,1.12,;7.46,-.2,;9.01,-.22,;9.78,1.1,;6.69,-1.53,;7.6,-2.79,;6.69,-4.04,;5.21,-3.56,;3.88,-4.33,;2.55,-3.56,;2.55,-2.02,;3.88,-1.25,;5.21,-2.01,;1.22,-1.25,;-.12,-2.02,;-.12,-3.56,;-1.45,-1.25,;-1.47,.3,;-2.94,.75,;-3.83,-.51,;-2.9,-1.74,)| Show InChI InChI=1S/C20H24N4S/c1-22-14-6-4-13(5-7-14)17-12-23-18-9-8-15(11-16(17)18)24-20(21)19-3-2-10-25-19/h2-3,8-14,22-23H,4-7H2,1H3,(H2,21,24)/t13-,14- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.42E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384904
(CHEMBL2034995)Show SMILES CN(C)[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wU:6.9,wD:3.2,(18.44,-8.44,;16.9,-8.43,;16.14,-7.09,;16.12,-9.76,;14.58,-9.75,;13.8,-11.08,;14.56,-12.41,;16.11,-12.42,;16.88,-11.1,;13.79,-13.74,;14.7,-14.99,;13.79,-16.25,;12.31,-15.77,;10.98,-16.54,;9.65,-15.77,;9.65,-14.22,;10.98,-13.45,;12.31,-14.22,;8.31,-13.45,;6.98,-14.22,;6.98,-15.76,;5.65,-13.45,;5.63,-11.91,;4.16,-11.46,;3.27,-12.72,;4.2,-13.95,)| Show InChI InChI=1S/C21H26N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-4,7,10-14,16,23H,5-6,8-9H2,1-2H3,(H2,22,24)/t14-,16- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.49E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384908
(CHEMBL2036271)Show SMILES CCN[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wU:6.9,wD:3.2,(22.56,-11.22,;21.78,-12.55,;20.24,-12.54,;19.46,-13.87,;17.92,-13.86,;17.13,-15.19,;17.89,-16.52,;19.44,-16.53,;20.22,-15.21,;17.12,-17.85,;18.03,-19.1,;17.12,-20.36,;15.65,-19.88,;14.31,-20.65,;12.98,-19.88,;12.98,-18.33,;14.31,-17.56,;15.65,-18.33,;11.65,-17.56,;10.32,-18.33,;10.32,-19.87,;8.98,-17.56,;8.96,-16.02,;7.49,-15.57,;6.61,-16.83,;7.53,-18.06,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.55E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384908
(CHEMBL2036271)Show SMILES CCN[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wU:6.9,wD:3.2,(22.56,-11.22,;21.78,-12.55,;20.24,-12.54,;19.46,-13.87,;17.92,-13.86,;17.13,-15.19,;17.89,-16.52,;19.44,-16.53,;20.22,-15.21,;17.12,-17.85,;18.03,-19.1,;17.12,-20.36,;15.65,-19.88,;14.31,-20.65,;12.98,-19.88,;12.98,-18.33,;14.31,-17.56,;15.65,-18.33,;11.65,-17.56,;10.32,-18.33,;10.32,-19.87,;8.98,-17.56,;8.96,-16.02,;7.49,-15.57,;6.61,-16.83,;7.53,-18.06,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.16E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, endothelial
(Homo sapiens (Human)) | BDBM50384904
(CHEMBL2034995)Show SMILES CN(C)[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wU:6.9,wD:3.2,(18.44,-8.44,;16.9,-8.43,;16.14,-7.09,;16.12,-9.76,;14.58,-9.75,;13.8,-11.08,;14.56,-12.41,;16.11,-12.42,;16.88,-11.1,;13.79,-13.74,;14.7,-14.99,;13.79,-16.25,;12.31,-15.77,;10.98,-16.54,;9.65,-15.77,;9.65,-14.22,;10.98,-13.45,;12.31,-14.22,;8.31,-13.45,;6.98,-14.22,;6.98,-15.76,;5.65,-13.45,;5.63,-11.91,;4.16,-11.46,;3.27,-12.72,;4.2,-13.95,)| Show InChI InChI=1S/C21H26N4S/c1-25(2)16-8-5-14(6-9-16)18-13-23-19-10-7-15(12-17(18)19)24-21(22)20-4-3-11-26-20/h3-4,7,10-14,16,23H,5-6,8-9H2,1-2H3,(H2,22,24)/t14-,16- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.84E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50384898
(CHEMBL2036270)Show SMILES CCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(9.61,2.88,;8.83,1.56,;7.29,1.57,;6.51,.24,;4.97,.25,;4.18,-1.08,;4.94,-2.41,;6.49,-2.42,;7.27,-1.1,;4.17,-3.74,;5.08,-4.99,;4.17,-6.25,;2.7,-5.77,;1.36,-6.54,;.03,-5.77,;.03,-4.22,;1.36,-3.45,;2.7,-4.22,;-1.3,-3.45,;-2.63,-4.22,;-2.63,-5.76,;-3.97,-3.45,;-3.99,-1.91,;-5.46,-1.46,;-6.34,-2.72,;-5.42,-3.95,)| Show InChI InChI=1S/C21H26N4S/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)/t14-,15+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.93E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
NeurAxon Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubat... |
J Med Chem 55: 3488-501 (2012)
Article DOI: 10.1021/jm300138g
BindingDB Entry DOI: 10.7270/Q2KW5H2V |
More data for this
Ligand-Target Pair | |
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