Found 865 hits with Last Name = 'routier' and Initial = 's' 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 |
|---|
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513620
(CHEMBL4563574)Show SMILES OCc1ccc(s1)-c1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(19.15,-17.53,;17.9,-16.63,;16.5,-17.26,;15.16,-16.5,;14.02,-17.53,;14.65,-18.93,;16.18,-18.77,;13.89,-20.27,;14.67,-21.61,;13.9,-22.95,;12.36,-22.95,;11.59,-21.61,;12.35,-20.28,;10.05,-21.61,;8.99,-22.79,;7.53,-22.14,;7.7,-20.56,;9.26,-20.23,;6.14,-22.94,;6.14,-24.53,;4.77,-25.32,;3.4,-24.53,;3.4,-22.94,;4.77,-22.14,;5.16,-23.51,;4.29,-23.98,)| Show InChI InChI=1S/C20H22N4OS/c25-13-17-4-5-20(26-17)16-3-1-2-15(10-16)18-11-24(22-21-18)19-12-23-8-6-14(19)7-9-23/h1-5,10-11,14,19,25H,6-9,12-13H2/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513594
(CHEMBL4556722)Show SMILES NCc1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(65.48,-48.42,;64.08,-47.8,;62.84,-48.7,;63,-50.24,;61.76,-51.14,;60.36,-50.5,;60.19,-48.98,;61.43,-48.08,;59.11,-51.41,;59.11,-52.95,;57.65,-53.42,;56.74,-52.18,;57.65,-50.94,;55.2,-52.18,;54.14,-53.37,;52.69,-52.72,;52.86,-51.14,;54.42,-50.82,;51.31,-53.51,;51.31,-55.1,;49.94,-55.89,;48.57,-55.1,;48.57,-53.51,;49.94,-52.71,;50.33,-54.08,;49.46,-54.55,)| Show InChI InChI=1S/C20H23N5S/c21-11-14-1-3-16(4-2-14)19-5-6-20(26-19)17-12-25(23-22-17)18-13-24-9-7-15(18)8-10-24/h1-6,12,15,18H,7-11,13,21H2/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513605
(CHEMBL4563839)Show SMILES CN1CCN(Cc2ccc(cc2)-c2ccc(s2)-c2cn(nn2)[C@H]2CN3CCC2CC3)CC1 |r,wU:22.24,(65.26,-20.37,;63.86,-19.74,;62.61,-20.64,;61.21,-20.01,;61.05,-18.49,;59.64,-17.86,;58.4,-18.77,;58.56,-20.3,;57.32,-21.21,;55.91,-20.57,;55.75,-19.05,;56.98,-18.15,;54.67,-21.48,;54.67,-23.01,;53.21,-23.49,;52.3,-22.25,;53.21,-21.01,;50.77,-22.25,;49.7,-23.43,;48.25,-22.78,;48.42,-21.2,;49.98,-20.88,;46.87,-23.58,;46.87,-25.16,;45.5,-25.95,;44.13,-25.16,;44.13,-23.58,;45.5,-22.77,;45.89,-24.14,;45.02,-24.61,;62.29,-17.57,;63.7,-18.2,)| Show InChI InChI=1S/C25H32N6S/c1-28-12-14-30(15-13-28)16-19-2-4-21(5-3-19)24-6-7-25(32-24)22-17-31(27-26-22)23-18-29-10-8-20(23)9-11-29/h2-7,17,20,23H,8-16,18H2,1H3/t23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513583
(CHEMBL4533685)Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:23.26,(16.45,-18.43,;17.86,-19.05,;18.02,-20.58,;19.42,-21.2,;20.67,-20.3,;20.51,-18.77,;19.1,-18.14,;15.21,-19.34,;15.37,-20.87,;14.12,-21.78,;12.72,-21.14,;12.55,-19.62,;13.79,-18.71,;11.47,-22.05,;11.47,-23.58,;10.02,-24.05,;9.11,-22.82,;10.02,-21.57,;7.57,-22.82,;6.51,-24,;5.06,-23.35,;5.23,-21.77,;6.78,-21.45,;3.68,-24.14,;3.68,-25.73,;2.31,-26.51,;.94,-25.73,;.94,-24.14,;2.31,-23.34,;2.7,-24.71,;1.83,-25.18,)| Show InChI InChI=1S/C25H31N5S/c1-2-12-28(13-3-1)16-19-4-6-21(7-5-19)24-8-9-25(31-24)22-17-30(27-26-22)23-18-29-14-10-20(23)11-15-29/h4-9,17,20,23H,1-3,10-16,18H2/t23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513617
(CHEMBL4459802)Show SMILES OC1CCN(Cc2ccc(cc2)-c2ccc(s2)-c2cn(nn2)[C@H]2CN3CCC2CC3)CC1 |r,wU:22.24,(89,-20.4,;87.6,-19.77,;86.35,-20.67,;84.95,-20.05,;84.79,-18.52,;83.38,-17.9,;82.14,-18.81,;82.3,-20.34,;81.06,-21.24,;79.65,-20.61,;79.49,-19.09,;80.72,-18.18,;78.41,-21.52,;78.41,-23.05,;76.95,-23.52,;76.04,-22.29,;76.95,-21.04,;74.51,-22.29,;73.44,-23.47,;71.99,-22.82,;72.16,-21.24,;73.72,-20.91,;70.61,-23.61,;70.61,-25.2,;69.24,-25.98,;67.88,-25.2,;67.88,-23.61,;69.24,-22.81,;69.63,-24.18,;68.76,-24.64,;86.03,-17.61,;87.44,-18.24,)| Show InChI InChI=1S/C25H31N5OS/c31-21-9-13-28(14-10-21)15-18-1-3-20(4-2-18)24-5-6-25(32-24)22-16-30(27-26-22)23-17-29-11-7-19(23)8-12-29/h1-6,16,19,21,23,31H,7-15,17H2/t23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513613
(CHEMBL4567300)Show SMILES OCc1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(44.07,-47.71,;42.67,-47.09,;41.43,-48,;41.59,-49.53,;40.35,-50.44,;38.94,-49.8,;38.78,-48.28,;40.01,-47.37,;37.7,-50.71,;37.7,-52.24,;36.24,-52.72,;35.32,-51.48,;36.24,-50.24,;33.79,-51.48,;32.73,-52.66,;31.27,-52.01,;31.45,-50.43,;33,-50.11,;29.89,-52.8,;29.89,-54.39,;28.52,-55.18,;27.15,-54.39,;27.15,-52.8,;28.52,-52.01,;28.91,-53.38,;28.04,-53.84,)| Show InChI InChI=1S/C20H22N4OS/c25-13-14-1-3-16(4-2-14)19-5-6-20(26-19)17-11-24(22-21-17)18-12-23-9-7-15(18)8-10-23/h1-6,11,15,18,25H,7-10,12-13H2/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513577
(CHEMBL4445961)Show SMILES OCc1cccc(c1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(20.33,-48.44,;19.09,-49.34,;17.69,-48.72,;17.53,-47.19,;16.11,-46.56,;14.88,-47.47,;15.05,-48.99,;16.45,-49.63,;13.8,-49.9,;13.8,-51.44,;12.34,-51.91,;11.42,-50.67,;12.34,-49.43,;9.89,-50.67,;8.83,-51.85,;7.38,-51.2,;7.55,-49.62,;9.1,-49.3,;5.99,-51.99,;5.99,-53.58,;4.62,-54.37,;3.25,-53.58,;3.25,-51.99,;4.62,-51.2,;5.01,-52.57,;4.14,-53.03,)| Show InChI InChI=1S/C20H22N4OS/c25-13-14-2-1-3-16(10-14)19-4-5-20(26-19)17-11-24(22-21-17)18-12-23-8-6-15(18)7-9-23/h1-5,10-11,15,18,25H,6-9,12-13H2/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513611
(CHEMBL4452867)Show SMILES OCc1ccc(s1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:17.19,(64.09,-16.74,;62.59,-17.06,;62.11,-18.52,;63.02,-19.77,;62.12,-21.01,;60.65,-20.54,;60.65,-19,;59.41,-21.45,;59.41,-22.99,;57.95,-23.46,;57.03,-22.22,;57.95,-20.97,;55.49,-22.22,;54.43,-23.41,;52.97,-22.75,;53.14,-21.17,;54.7,-20.85,;51.59,-23.55,;51.59,-25.14,;50.21,-25.93,;48.84,-25.14,;48.84,-23.55,;50.21,-22.75,;50.6,-24.12,;49.73,-24.59,)| Show InChI InChI=1S/C18H20N4OS2/c23-11-13-1-2-17(24-13)18-4-3-16(25-18)14-9-22(20-19-14)15-10-21-7-5-12(15)6-8-21/h1-4,9,12,15,23H,5-8,10-11H2/t15-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513606
(CHEMBL4547917)Show SMILES C(N1CCOCC1)c1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:23.26,(37.66,-18.31,;39.07,-18.94,;39.22,-20.46,;40.62,-21.09,;41.87,-20.19,;41.71,-18.65,;40.3,-18.02,;36.42,-19.22,;36.58,-20.75,;35.33,-21.66,;33.93,-21.02,;33.76,-19.5,;35,-18.6,;32.68,-21.93,;32.68,-23.46,;31.22,-23.94,;30.32,-22.7,;31.22,-21.46,;28.78,-22.7,;27.72,-23.88,;26.27,-23.23,;26.44,-21.65,;27.99,-21.33,;24.89,-24.02,;24.89,-25.61,;23.52,-26.4,;22.15,-25.61,;22.15,-24.02,;23.52,-23.22,;23.91,-24.59,;23.04,-25.06,)| Show InChI InChI=1S/C24H29N5OS/c1-3-20(4-2-18(1)15-28-11-13-30-14-12-28)23-5-6-24(31-23)21-16-29(26-25-21)22-17-27-9-7-19(22)8-10-27/h1-6,16,19,22H,7-15,17H2/t22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50500420
(CHEMBL3746010)Show SMILES O=C(N[C@@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |r,wU:3.2,(-.26,-3.61,;-.24,-2.38,;1.09,-1.62,;2.42,-2.41,;2.41,-4.02,;3.8,-4.81,;5.2,-4,;5.2,-2.38,;3.8,-1.56,;3.25,-2.73,;4.32,-3.37,;-1.57,-1.6,;-2.92,-2.36,;-4.24,-1.55,;-5.7,-1.99,;-6.58,-.77,;-5.66,.47,;-4.21,-.02,;-2.87,.74,;-1.54,-.07,)| Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universite Orleans
Curated by ChEMBL
| Assay Description
Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices |
Eur J Med Chem 107: 153-64 (2016)
Article DOI: 10.1016/j.ejmech.2015.11.001
BindingDB Entry DOI: 10.7270/Q2TF01CW |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513579
(CHEMBL4534225)Show SMILES FCC1CCN(Cc2ccc(cc2)-c2ccc(s2)-c2cn(nn2)[C@H]2CN3CCC2CC3)CC1 |r,wU:23.25,(45.11,-36.08,;43.86,-36.99,;42.46,-36.36,;41.21,-37.26,;39.81,-36.63,;39.65,-35.11,;38.25,-34.48,;37,-35.39,;37.16,-36.92,;35.92,-37.83,;34.51,-37.19,;34.35,-35.67,;35.58,-34.77,;33.27,-38.1,;33.27,-39.63,;31.81,-40.11,;30.9,-38.87,;31.81,-37.63,;29.37,-38.87,;28.3,-40.05,;26.85,-39.4,;27.02,-37.82,;28.58,-37.5,;25.47,-40.19,;25.47,-41.78,;24.1,-42.57,;22.73,-41.78,;22.73,-40.19,;24.1,-39.39,;24.49,-40.76,;23.62,-41.23,;40.89,-34.19,;42.3,-34.82,)| Show InChI InChI=1S/C26H32FN5S/c27-15-19-7-11-30(12-8-19)16-20-1-3-22(4-2-20)25-5-6-26(33-25)23-17-32(29-28-23)24-18-31-13-9-21(24)10-14-31/h1-6,17,19,21,24H,7-16,18H2/t24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513616
(CHEMBL4532801)Show SMILES OCc1cccc(c1)-c1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:19.21,(19.93,-4.13,;19.15,-2.8,;17.62,-2.8,;16.84,-1.47,;15.29,-1.48,;14.54,-2.82,;15.31,-4.14,;16.85,-4.14,;14.55,-5.47,;15.33,-6.81,;14.56,-8.14,;13.02,-8.14,;12.25,-6.81,;13.01,-5.48,;10.71,-6.81,;9.65,-7.99,;8.19,-7.34,;8.36,-5.76,;9.92,-5.43,;6.8,-8.13,;6.8,-9.73,;5.43,-10.52,;4.06,-9.73,;4.06,-8.13,;5.43,-7.33,;5.82,-8.71,;4.95,-9.18,)| Show InChI InChI=1S/C22H24N4O/c27-15-16-3-1-4-18(11-16)19-5-2-6-20(12-19)21-13-26(24-23-21)22-14-25-9-7-17(22)8-10-25/h1-6,11-13,17,22,27H,7-10,14-15H2/t22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513585
(CHEMBL4467924)Show SMILES OCCc1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:19.21,(87.64,-43.84,;86.4,-44.75,;84.99,-44.12,;83.75,-45.03,;83.91,-46.56,;82.66,-47.47,;81.26,-46.83,;81.09,-45.31,;82.33,-44.4,;80.01,-47.74,;80.01,-49.27,;78.56,-49.75,;77.65,-48.51,;78.55,-47.26,;76.11,-48.51,;75.05,-49.69,;73.6,-49.04,;73.77,-47.46,;75.32,-47.14,;72.22,-49.83,;72.22,-51.42,;70.85,-52.21,;69.48,-51.42,;69.48,-49.83,;70.85,-49.03,;71.24,-50.4,;70.37,-50.87,)| Show InChI InChI=1S/C21H24N4OS/c26-12-9-15-1-3-17(4-2-15)20-5-6-21(27-20)18-13-25(23-22-18)19-14-24-10-7-16(19)8-11-24/h1-6,13,16,19,26H,7-12,14H2/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513592
(CHEMBL4517968)Show SMILES OCc1ccc(cc1)-c1csc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(65.38,-9.05,;63.97,-9.68,;62.73,-8.78,;61.32,-9.4,;60.08,-8.5,;60.24,-6.97,;61.64,-6.34,;62.88,-7.24,;59,-6.07,;59,-4.53,;57.54,-4.05,;56.62,-5.3,;57.54,-6.54,;55.08,-5.3,;54.02,-6.49,;52.56,-5.83,;52.73,-4.25,;54.29,-3.93,;51.17,-6.63,;51.17,-8.22,;49.8,-9.01,;48.43,-8.22,;48.43,-6.63,;49.8,-5.83,;50.19,-7.2,;49.32,-7.67,)| Show InChI InChI=1S/C20H22N4OS/c25-12-14-1-3-15(4-2-14)17-9-20(26-13-17)18-10-24(22-21-18)19-11-23-7-5-16(19)6-8-23/h1-4,9-10,13,16,19,25H,5-8,11-12H2/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513584
(CHEMBL4583910)Show SMILES OCCOc1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:20.22,(20.85,-1.68,;19.45,-1.06,;18.2,-1.97,;16.79,-1.34,;15.55,-2.25,;15.71,-3.78,;14.47,-4.69,;13.06,-4.05,;12.89,-2.53,;14.13,-1.63,;11.82,-4.96,;11.82,-6.49,;10.36,-6.97,;9.45,-5.73,;10.36,-4.49,;7.92,-5.73,;6.85,-6.91,;5.4,-6.26,;5.57,-4.68,;7.13,-4.36,;4.02,-7.05,;4.02,-8.64,;2.65,-9.43,;1.28,-8.64,;1.28,-7.05,;2.65,-6.25,;3.04,-7.62,;2.17,-8.09,)| Show InChI InChI=1S/C21H24N4O2S/c26-11-12-27-17-3-1-16(2-4-17)20-5-6-21(28-20)18-13-25(23-22-18)19-14-24-9-7-15(19)8-10-24/h1-6,13,15,19,26H,7-12,14H2/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513588
(CHEMBL4582749)Show SMILES CN1CCN(Cc2ccc(cc2)-c2cccc(c2)-c2cn(nn2)[C@H]2CN3CCC2CC3)CC1 |r,wU:23.25,(66.95,-19.4,;65.44,-19.4,;64.69,-20.71,;63.18,-20.71,;62.42,-19.41,;60.91,-19.42,;60.16,-20.73,;60.94,-22.06,;60.17,-23.4,;58.63,-23.41,;57.84,-22.08,;58.61,-20.74,;57.85,-24.74,;58.63,-26.08,;57.86,-27.4,;56.32,-27.4,;55.55,-26.07,;56.31,-24.74,;54.02,-26.07,;52.99,-27.22,;51.57,-26.58,;51.74,-25.05,;53.25,-24.73,;50.23,-27.36,;50.23,-28.9,;48.91,-29.66,;47.57,-28.9,;47.57,-27.36,;48.91,-26.58,;49.28,-27.91,;48.44,-28.36,;63.16,-18.09,;64.68,-18.09,)| Show InChI InChI=1S/C27H34N6/c1-30-13-15-32(16-14-30)18-21-5-7-22(8-6-21)24-3-2-4-25(17-24)26-19-33(29-28-26)27-20-31-11-9-23(27)10-12-31/h2-8,17,19,23,27H,9-16,18,20H2,1H3/t27-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein [1-42]
(Homo sapiens (Human)) | BDBM50492518
(Florbetapir | US10906900, AV45)Show InChI InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+ | MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| US Patent
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE D''ORLEANS; UNIVERSITE DE TOURS; CENTRE HOSPITALIER REGIONAL UNIVERSITAIRE DE TOURS; INSERM (INSTITUT NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE)
US Patent
| Assay Description
Table 5: Fresh solutions of the test compounds (2.5 mM in DMSO) are diluted in PBS pH7.4, at concentrations between 0.5 nM and 5 μM in the prese... |
US Patent US10906900 (2021)
BindingDB Entry DOI: 10.7270/Q2BC42NC |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50500406
(CHEMBL3746146)Show SMILES COc1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wD:13.14,(-.87,6.72,;-.29,5.63,;-1.11,4.33,;-2.65,4.39,;-3.47,3.08,;-2.75,1.72,;-1.2,1.67,;-.39,2.97,;-.59,.25,;.92,-.08,;1.05,-1.6,;-.35,-2.23,;-1.37,-1.07,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.74,;4.33,-3.38,)| Show InChI InChI=1S/C16H20N4O/c1-21-14-4-2-3-13(9-14)15-10-20(18-17-15)16-11-19-7-5-12(16)6-8-19/h2-4,9-10,12,16H,5-8,11H2,1H3/t16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universite Orleans
Curated by ChEMBL
| Assay Description
Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices |
Eur J Med Chem 107: 153-64 (2016)
Article DOI: 10.1016/j.ejmech.2015.11.001
BindingDB Entry DOI: 10.7270/Q2TF01CW |
More data for this
Ligand-Target Pair | |
LIM domain kinase 2
(Homo sapiens (Human)) | BDBM622419
(US20230312576, Compound 75)Show SMILES CN(C)C(=O)Oc1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]cc(C4CC4)c23)c1 |c:17| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 2.73 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622459
(US20230312576, Compound 136)Show SMILES COc1ccc(cc1)-c1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]c4CCCc4c23)c1 |c:20| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 2.75 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513604
(CHEMBL4441856)Show SMILES FC1CCN(Cc2ccc(cc2)-c2ccc(s2)-c2cn(nn2)[C@H]2CN3CCC2CC3)CC1 |r,wU:22.24,(22.52,-35.66,;21.11,-35.03,;19.87,-35.93,;18.47,-35.31,;18.31,-33.78,;16.9,-33.16,;15.66,-34.06,;15.82,-35.6,;14.57,-36.5,;13.17,-35.87,;13,-34.35,;14.24,-33.44,;11.92,-36.77,;11.92,-38.31,;10.47,-38.78,;9.56,-37.55,;10.47,-36.3,;8.02,-37.55,;6.96,-38.73,;5.51,-38.07,;5.68,-36.49,;7.23,-36.17,;4.13,-38.87,;4.13,-40.45,;2.76,-41.24,;1.39,-40.45,;1.39,-38.87,;2.76,-38.07,;3.15,-39.44,;2.28,-39.9,;19.54,-32.86,;20.95,-33.5,)| Show InChI InChI=1S/C25H30FN5S/c26-21-9-13-29(14-10-21)15-18-1-3-20(4-2-18)24-5-6-25(32-24)22-16-31(28-27-22)23-17-30-11-7-19(23)8-12-30/h1-6,16,19,21,23H,7-15,17H2/t23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
LIM domain kinase 2
(Homo sapiens (Human)) | BDBM622485
(US20230312576, Compound 198)Show SMILES CNC(=O)c1cc(Oc2cccc(NC(=O)N3CCC(=CC3)c3ncnc4[nH]cc(C)c34)c2)ccn1 |c:19| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 2.89 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 2
(Homo sapiens (Human)) | BDBM622495
(US20230312576, Compound 222)Show SMILES CNC(=O)c1cccc(Oc2cccc(NC(=O)N3CCC(=CC3)c3ncnc4[nH]cc(C)c34)c2)c1 |c:21| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 2.96 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50500406
(CHEMBL3746146)Show SMILES COc1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wD:13.14,(-.87,6.72,;-.29,5.63,;-1.11,4.33,;-2.65,4.39,;-3.47,3.08,;-2.75,1.72,;-1.2,1.67,;-.39,2.97,;-.59,.25,;.92,-.08,;1.05,-1.6,;-.35,-2.23,;-1.37,-1.07,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.74,;4.33,-3.38,)| Show InChI InChI=1S/C16H20N4O/c1-21-14-4-2-3-13(9-14)15-10-20(18-17-15)16-11-19-7-5-12(16)6-8-19/h2-4,9-10,12,16H,5-8,11H2,1H3/t16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universite Orleans
Curated by ChEMBL
| Assay Description
Displacement of [3H]BRL 43694 from human 5-HT3 receptor expressed in CHO cells after 120 mins by scintillation counting |
Eur J Med Chem 107: 153-64 (2016)
Article DOI: 10.1016/j.ejmech.2015.11.001
BindingDB Entry DOI: 10.7270/Q2TF01CW |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50500421
(CHEMBL3747344)Show SMILES C1CN2CCC1[C@H](C2)n1cc(nn1)-c1ccc2occc2c1 |r,wD:6.9,(5.21,-2.38,;5.21,-4.01,;3.81,-4.82,;4.33,-3.38,;3.26,-2.73,;3.81,-1.57,;2.43,-2.41,;2.41,-4.02,;1.04,-1.6,;.91,-.08,;-.59,.25,;-1.37,-1.07,;-.35,-2.22,;-1.2,1.67,;-.38,2.96,;-1.1,4.34,;-2.64,4.39,;-3.62,5.57,;-5.05,4.99,;-4.95,3.48,;-3.46,3.1,;-2.76,1.72,)| Show InChI InChI=1S/C17H18N4O/c1-2-17-14(5-8-22-17)9-13(1)15-10-21(19-18-15)16-11-20-6-3-12(16)4-7-20/h1-2,5,8-10,12,16H,3-4,6-7,11H2/t16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universite Orleans
Curated by ChEMBL
| Assay Description
Displacement of [3H]BRL 43694 from human 5-HT3 receptor expressed in CHO cells after 120 mins by scintillation counting |
Eur J Med Chem 107: 153-64 (2016)
Article DOI: 10.1016/j.ejmech.2015.11.001
BindingDB Entry DOI: 10.7270/Q2TF01CW |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50500421
(CHEMBL3747344)Show SMILES C1CN2CCC1[C@H](C2)n1cc(nn1)-c1ccc2occc2c1 |r,wD:6.9,(5.21,-2.38,;5.21,-4.01,;3.81,-4.82,;4.33,-3.38,;3.26,-2.73,;3.81,-1.57,;2.43,-2.41,;2.41,-4.02,;1.04,-1.6,;.91,-.08,;-.59,.25,;-1.37,-1.07,;-.35,-2.22,;-1.2,1.67,;-.38,2.96,;-1.1,4.34,;-2.64,4.39,;-3.62,5.57,;-5.05,4.99,;-4.95,3.48,;-3.46,3.1,;-2.76,1.72,)| Show InChI InChI=1S/C17H18N4O/c1-2-17-14(5-8-22-17)9-13(1)15-10-21(19-18-15)16-11-20-6-3-12(16)4-7-20/h1-2,5,8-10,12,16H,3-4,6-7,11H2/t16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universite Orleans
Curated by ChEMBL
| Assay Description
Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices |
Eur J Med Chem 107: 153-64 (2016)
Article DOI: 10.1016/j.ejmech.2015.11.001
BindingDB Entry DOI: 10.7270/Q2TF01CW |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513576
(CHEMBL4531375)Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:24.27,(17.11,-19.59,;18.62,-19.59,;19.38,-20.89,;20.88,-20.89,;21.64,-19.58,;20.88,-18.27,;19.36,-18.27,;16.36,-20.91,;17.14,-22.24,;16.37,-23.58,;14.83,-23.59,;14.04,-22.26,;14.81,-20.92,;14.05,-24.91,;14.83,-26.25,;14.06,-27.58,;12.52,-27.58,;11.75,-26.25,;12.51,-24.92,;10.21,-26.25,;9.18,-27.4,;7.77,-26.76,;7.93,-25.23,;9.45,-24.91,;6.43,-27.53,;6.43,-29.08,;5.1,-29.84,;3.77,-29.08,;3.77,-27.53,;5.1,-26.76,;5.48,-28.09,;4.64,-28.54,)| Show InChI InChI=1S/C27H33N5/c1-2-13-30(14-3-1)18-21-7-9-22(10-8-21)24-5-4-6-25(17-24)26-19-32(29-28-26)27-20-31-15-11-23(27)12-16-31/h4-10,17,19,23,27H,1-3,11-16,18,20H2/t27-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622485
(US20230312576, Compound 198)Show SMILES CNC(=O)c1cc(Oc2cccc(NC(=O)N3CCC(=CC3)c3ncnc4[nH]cc(C)c34)c2)ccn1 |c:19| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 3.08 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622431
(US20230312576, Compound 93)Show SMILES COc1ccc(cc1)-c1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]c(C)c(C)c23)c1 |c:20| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 3.71 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 2
(Homo sapiens (Human)) | BDBM622445
(US20230312576, Compound 122)Show SMILES CN(C)C(=O)Oc1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]c4CCCc4c23)c1 |c:17| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 4.02 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622495
(US20230312576, Compound 222)Show SMILES CNC(=O)c1cccc(Oc2cccc(NC(=O)N3CCC(=CC3)c3ncnc4[nH]cc(C)c34)c2)c1 |c:21| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 4.59 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein [1-42]
(Homo sapiens (Human)) | BDBM50185987
(2-(1-(6-((2-fluoroethyl)(methyl)amino)naphthalen-2...)Show SMILES [#6]-[#7](-[#6]-[#6]F)-c1ccc2cc(ccc2c1)-[#6](\[#6])=[#6](\C#N)C#N Show InChI InChI=1S/C18H16FN3/c1-13(17(11-20)12-21)14-3-4-16-10-18(22(2)8-7-19)6-5-15(16)9-14/h3-6,9-10H,7-8H2,1-2H3 | MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
| US Patent
| 4.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE D''ORLEANS; UNIVERSITE DE TOURS; CENTRE HOSPITALIER REGIONAL UNIVERSITAIRE DE TOURS; INSERM (INSTITUT NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE)
US Patent
| Assay Description
Table 5: Fresh solutions of the test compounds (2.5 mM in DMSO) are diluted in PBS pH7.4, at concentrations between 0.5 nM and 5 μM in the prese... |
US Patent US10906900 (2021)
BindingDB Entry DOI: 10.7270/Q2BC42NC |
More data for this
Ligand-Target Pair | |
Isoform Tau-F of Microtubule-associated protein tau
(Homo sapiens (Human)) | BDBM481149
(US10906900, Reference 22a)Show InChI InChI=1S/C17H15N3/c1-20(2)16-9-6-13(7-10-16)5-8-15-12-14-4-3-11-18-17(14)19-15/h3-4,6-7,9-12H,1-2H3,(H,18,19) | PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 4.61 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE D''ORLEANS; UNIVERSITE DE TOURS; CENTRE HOSPITALIER REGIONAL UNIVERSITAIRE DE TOURS; INSERM (INSTITUT NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE)
US Patent
| Assay Description
Table 5: Fresh solutions of the test compounds (2.5 mM in DMSO) are diluted in PBS pH7.4, at concentrations between 0.5 nM and 5 μM in the prese... |
US Patent US10906900 (2021)
BindingDB Entry DOI: 10.7270/Q2BC42NC |
More data for this
Ligand-Target Pair | |
LIM domain kinase 2
(Homo sapiens (Human)) | BDBM622421
(US20230312576, Compound 77)Show SMILES COc1cccc(c1)-c1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]cc(C4CC4)c23)c1 |c:20| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 4.64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Alpha-synuclein
(Homo sapiens (Human)) | BDBM481149
(US10906900, Reference 22a)Show InChI InChI=1S/C17H15N3/c1-20(2)16-9-6-13(7-10-16)5-8-15-12-14-4-3-11-18-17(14)19-15/h3-4,6-7,9-12H,1-2H3,(H,18,19) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 4.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE D''ORLEANS; UNIVERSITE DE TOURS; CENTRE HOSPITALIER REGIONAL UNIVERSITAIRE DE TOURS; INSERM (INSTITUT NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE)
US Patent
| Assay Description
Table 5: Fresh solutions of the test compounds (2.5 mM in DMSO) are diluted in PBS pH7.4, at concentrations between 0.5 nM and 5 μM in the prese... |
US Patent US10906900 (2021)
BindingDB Entry DOI: 10.7270/Q2BC42NC |
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622493
(US20230312576, Compound 216)Show SMILES CN(C)C(=O)Oc1cccc(Oc2cccc(NC(=O)N3CCC(=CC3)c3ncnc4[nH]cc(C)c34)c2)c1 |c:23| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 4.88 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622494
(US20230312576, Compound 219)Show SMILES CC(=O)Nc1cccc(Oc2cccc(NC(=O)N3CCC(=CC3)c3ncnc4[nH]cc(C)c34)c2)c1 |c:21| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 4.93 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622460
(US20230312576, Compound 137)Show SMILES COc1cccc(c1)-c1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]c4CCCc4c23)c1 |c:20| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 4.97 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513581
(CHEMBL4471476)Show SMILES FCc1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(19.27,-35.32,;17.87,-34.7,;16.63,-35.6,;16.79,-37.14,;15.55,-38.05,;14.15,-37.41,;13.98,-35.89,;15.21,-34.98,;12.9,-38.32,;12.9,-39.85,;11.44,-40.33,;10.53,-39.09,;11.44,-37.85,;8.99,-39.09,;7.93,-40.27,;6.48,-39.62,;6.65,-38.04,;8.2,-37.72,;5.09,-40.41,;5.09,-42,;3.72,-42.79,;2.35,-42,;2.35,-40.41,;3.72,-39.61,;4.11,-40.99,;3.25,-41.45,)| Show InChI InChI=1S/C20H21FN4S/c21-11-14-1-3-16(4-2-14)19-5-6-20(26-19)17-12-25(23-22-17)18-13-24-9-7-15(18)8-10-24/h1-6,12,15,18H,7-11,13H2/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622433
(US20230312576, Compound 110)Show SMILES Fc1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]c4CCCc4c23)c1 |c:12| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622438
(US20230312576, Compound 115)Show SMILES Brc1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]c4CCCCc4c23)c1 |c:12| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 5.37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 2
(Homo sapiens (Human)) | BDBM622494
(US20230312576, Compound 219)Show SMILES CC(=O)Nc1cccc(Oc2cccc(NC(=O)N3CCC(=CC3)c3ncnc4[nH]cc(C)c34)c2)c1 |c:21| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 5.46 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622434
(US20230312576, Compound 111)Show SMILES Clc1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]c4CCCc4c23)c1 |c:12| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 5.78 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622444
(US20230312576, Compound 121)Show SMILES COc1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]c4CCCc4c23)c1 |c:13| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 6.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Pneumocystis carinii) | BDBM50135141
(6-[(2,5-Dichloro-phenylamino)-methyl]-pyrido[2,3-d...)Show InChI InChI=1S/C14H12Cl2N6/c15-8-1-2-10(16)11(4-8)19-5-7-3-9-12(17)21-14(18)22-13(9)20-6-7/h1-4,6,19H,5H2,(H4,17,18,20,21,22) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Pneumocystis carinii DHFR expressed in Escherichia coli Rosetta Gami B (DE3) by spectrophotometric assay |
Eur J Med Chem 95: 76-95 (2015)
Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6 |
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622447
(US20230312576, Compound 124)Show SMILES O=C(Nc1cccc(c1)-c1ccncc1)N1CCC(=CC1)c1ncnc2[nH]c3CCCc3c12 |c:20| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 6.49 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622427
(US20230312576, Compound 89)Show SMILES Cc1[nH]c2ncnc(C3=CCN(CC3)C(=O)Nc3cccc(Br)c3)c2c1C |$;;;;;;;;;;;;;;;;N;;;;;;;;;;$,t:8| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
LIM domain kinase 2
(Homo sapiens (Human)) | BDBM622420
(US20230312576, Compound 76)Show SMILES COc1ccccc1-c1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]cc(C4CC4)c23)c1 |c:20| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 6.95 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50513601
(CHEMBL4515103)Show SMILES OCc1ccc(cc1)-c1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:19.21,(41.9,-1.52,;40.36,-1.53,;39.6,-2.86,;40.37,-4.19,;39.61,-5.53,;38.07,-5.53,;37.29,-4.21,;38.05,-2.87,;37.31,-6.86,;38.08,-8.2,;37.31,-9.53,;35.77,-9.53,;35.01,-8.2,;35.77,-6.87,;33.47,-8.2,;32.4,-9.38,;30.95,-8.73,;31.12,-7.15,;32.68,-6.82,;29.56,-9.52,;29.56,-11.12,;28.19,-11.91,;26.81,-11.12,;26.81,-9.52,;28.19,-8.72,;28.57,-10.1,;27.7,-10.57,)| Show InChI InChI=1S/C22H24N4O/c27-15-16-4-6-17(7-5-16)19-2-1-3-20(12-19)21-13-26(24-23-21)22-14-25-10-8-18(22)9-11-25/h1-7,12-13,18,22,27H,8-11,14-15H2/t22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ d'Orl£ans
Curated by ChEMBL
| Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis |
Eur J Med Chem 179: 449-469 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X |
More data for this
Ligand-Target Pair | |
LIM domain kinase 1
(Homo sapiens (Human)) | BDBM622435
(US20230312576, Compound 112)Show SMILES Brc1cccc(NC(=O)N2CCC(=CC2)c2ncnc3[nH]c4CCCc4c23)c1 |c:12| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
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