Found 17 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 |
|---|
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401167
(CHEMBL2205792)Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=O)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(32.51,-46.12,;32.52,-44.58,;31.2,-43.83,;31.21,-42.3,;32.53,-41.54,;31.75,-40.2,;33.29,-40.2,;33.84,-42.31,;35.17,-41.51,;36.5,-42.27,;37.84,-41.49,;37.85,-39.95,;39.09,-39.05,;38.62,-37.58,;37.08,-37.58,;36.61,-39.05,;36.3,-36.26,;34.76,-36.27,;37.06,-34.92,;36.28,-33.59,;37.04,-32.25,;38.58,-32.24,;39.36,-33.57,;38.6,-34.91,;39.19,-42.28,;40.52,-41.5,;41.86,-42.27,;41.86,-43.82,;40.52,-44.59,;39.19,-43.82,;37.84,-44.6,;36.5,-43.83,;35.17,-44.59,;33.84,-43.83,;43.2,-44.59,;43.2,-46.13,;44.53,-43.82,)| Show InChI InChI=1S/C31H36N3OS2/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1 | PDB
UniProtKB/SwissProt
B.MOAD
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 |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of human His10-tagged P-gp ATPase activity expressed in BHK cells assessed as verapamil-induced inorganic phosphate release incubated for ... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401170
(CHEMBL2205793)Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=S)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(48.48,-46.48,;48.48,-44.94,;47.17,-44.18,;47.17,-42.66,;48.5,-41.9,;47.72,-40.56,;49.26,-40.56,;49.81,-42.67,;51.13,-41.87,;52.47,-42.63,;53.81,-41.85,;53.81,-40.31,;55.06,-39.41,;54.58,-37.94,;53.04,-37.94,;52.57,-39.41,;52.26,-36.62,;50.72,-36.63,;53.02,-35.28,;52.24,-33.95,;53,-32.61,;54.54,-32.6,;55.32,-33.93,;54.56,-35.26,;55.15,-42.63,;56.49,-41.86,;57.82,-42.63,;57.83,-44.18,;56.49,-44.95,;55.15,-44.18,;53.8,-44.96,;52.47,-44.19,;51.14,-44.95,;49.8,-44.18,;59.16,-44.95,;59.17,-46.49,;60.5,-44.18,)| Show InChI InChI=1S/C31H36N3S3/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1 | PDB
UniProtKB/SwissProt
B.MOAD
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 |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of human His10-tagged P-gp ATPase activity expressed in BHK cells assessed as verapamil-induced inorganic phosphate release incubated for ... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401167
(CHEMBL2205792)Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=O)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(32.51,-46.12,;32.52,-44.58,;31.2,-43.83,;31.21,-42.3,;32.53,-41.54,;31.75,-40.2,;33.29,-40.2,;33.84,-42.31,;35.17,-41.51,;36.5,-42.27,;37.84,-41.49,;37.85,-39.95,;39.09,-39.05,;38.62,-37.58,;37.08,-37.58,;36.61,-39.05,;36.3,-36.26,;34.76,-36.27,;37.06,-34.92,;36.28,-33.59,;37.04,-32.25,;38.58,-32.24,;39.36,-33.57,;38.6,-34.91,;39.19,-42.28,;40.52,-41.5,;41.86,-42.27,;41.86,-43.82,;40.52,-44.59,;39.19,-43.82,;37.84,-44.6,;36.5,-43.83,;35.17,-44.59,;33.84,-43.83,;43.2,-44.59,;43.2,-46.13,;44.53,-43.82,)| Show InChI InChI=1S/C31H36N3OS2/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1 | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine additio... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401172
(CHEMBL2205790)Show SMILES CCN(CC)C(=O)c1ccc(s1)-c1c2ccc(cc2sc2cc3N(C)CCC(C)(C)c3cc12)=[N+](C)C |(6.32,-32.16,;5.56,-33.49,;6.34,-34.82,;7.88,-34.81,;8.64,-33.47,;5.58,-36.16,;4.04,-36.17,;6.36,-37.49,;7.9,-37.49,;8.38,-38.95,;7.13,-39.86,;5.89,-38.96,;7.13,-41.4,;8.47,-42.18,;9.8,-41.41,;11.14,-42.17,;11.15,-43.73,;9.81,-44.5,;8.47,-43.73,;7.12,-44.51,;5.78,-43.73,;4.45,-44.5,;3.12,-43.73,;1.8,-44.49,;1.79,-46.02,;.49,-43.73,;.49,-42.2,;1.81,-41.45,;1.03,-40.11,;2.57,-40.11,;3.13,-42.21,;4.45,-41.41,;5.79,-42.18,;12.48,-44.49,;12.48,-46.03,;13.81,-43.72,)| Show InChI InChI=1S/C30H36N3OS2/c1-8-33(9-2)29(34)25-13-12-24(35-25)28-20-11-10-19(31(5)6)16-26(20)36-27-18-23-22(17-21(27)28)30(3,4)14-15-32(23)7/h10-13,16-18H,8-9,14-15H2,1-7H3/q+1 | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401172
(CHEMBL2205790)Show SMILES CCN(CC)C(=O)c1ccc(s1)-c1c2ccc(cc2sc2cc3N(C)CCC(C)(C)c3cc12)=[N+](C)C |(6.32,-32.16,;5.56,-33.49,;6.34,-34.82,;7.88,-34.81,;8.64,-33.47,;5.58,-36.16,;4.04,-36.17,;6.36,-37.49,;7.9,-37.49,;8.38,-38.95,;7.13,-39.86,;5.89,-38.96,;7.13,-41.4,;8.47,-42.18,;9.8,-41.41,;11.14,-42.17,;11.15,-43.73,;9.81,-44.5,;8.47,-43.73,;7.12,-44.51,;5.78,-43.73,;4.45,-44.5,;3.12,-43.73,;1.8,-44.49,;1.79,-46.02,;.49,-43.73,;.49,-42.2,;1.81,-41.45,;1.03,-40.11,;2.57,-40.11,;3.13,-42.21,;4.45,-41.41,;5.79,-42.18,;12.48,-44.49,;12.48,-46.03,;13.81,-43.72,)| Show InChI InChI=1S/C30H36N3OS2/c1-8-33(9-2)29(34)25-13-12-24(35-25)28-20-11-10-19(31(5)6)16-26(20)36-27-18-23-22(17-21(27)28)30(3,4)14-15-32(23)7/h10-13,16-18H,8-9,14-15H2,1-7H3/q+1 | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine additio... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401171
(CHEMBL2205791)Show SMILES CCN(CC)C(=S)c1ccc(s1)-c1c2ccc(cc2sc2cc3N(C)CCC(C)(C)c3cc12)=[N+](C)C |(21.28,-32.8,;20.52,-34.14,;21.3,-35.47,;22.84,-35.46,;23.6,-34.12,;20.54,-36.81,;19,-36.82,;21.32,-38.13,;22.86,-38.13,;23.34,-39.6,;22.09,-40.5,;20.85,-39.6,;22.09,-42.04,;23.43,-42.83,;24.76,-42.05,;26.1,-42.82,;26.11,-44.37,;24.77,-45.14,;23.43,-44.37,;22.08,-45.15,;20.74,-44.38,;19.42,-45.14,;18.08,-44.37,;16.76,-45.13,;16.75,-46.67,;15.45,-44.38,;15.45,-42.85,;16.77,-42.09,;15.99,-40.75,;17.53,-40.75,;18.09,-42.86,;19.41,-42.06,;20.75,-42.82,;27.44,-45.14,;27.44,-46.68,;28.77,-44.37,)| Show InChI InChI=1S/C30H36N3S3/c1-8-33(9-2)29(34)25-13-12-24(35-25)28-20-11-10-19(31(5)6)16-26(20)36-27-18-23-22(17-21(27)28)30(3,4)14-15-32(23)7/h10-13,16-18H,8-9,14-15H2,1-7H3/q+1 | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine additio... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401171
(CHEMBL2205791)Show SMILES CCN(CC)C(=S)c1ccc(s1)-c1c2ccc(cc2sc2cc3N(C)CCC(C)(C)c3cc12)=[N+](C)C |(21.28,-32.8,;20.52,-34.14,;21.3,-35.47,;22.84,-35.46,;23.6,-34.12,;20.54,-36.81,;19,-36.82,;21.32,-38.13,;22.86,-38.13,;23.34,-39.6,;22.09,-40.5,;20.85,-39.6,;22.09,-42.04,;23.43,-42.83,;24.76,-42.05,;26.1,-42.82,;26.11,-44.37,;24.77,-45.14,;23.43,-44.37,;22.08,-45.15,;20.74,-44.38,;19.42,-45.14,;18.08,-44.37,;16.76,-45.13,;16.75,-46.67,;15.45,-44.38,;15.45,-42.85,;16.77,-42.09,;15.99,-40.75,;17.53,-40.75,;18.09,-42.86,;19.41,-42.06,;20.75,-42.82,;27.44,-45.14,;27.44,-46.68,;28.77,-44.37,)| Show InChI InChI=1S/C30H36N3S3/c1-8-33(9-2)29(34)25-13-12-24(35-25)28-20-11-10-19(31(5)6)16-26(20)36-27-18-23-22(17-21(27)28)30(3,4)14-15-32(23)7/h10-13,16-18H,8-9,14-15H2,1-7H3/q+1 | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401170
(CHEMBL2205793)Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=S)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(48.48,-46.48,;48.48,-44.94,;47.17,-44.18,;47.17,-42.66,;48.5,-41.9,;47.72,-40.56,;49.26,-40.56,;49.81,-42.67,;51.13,-41.87,;52.47,-42.63,;53.81,-41.85,;53.81,-40.31,;55.06,-39.41,;54.58,-37.94,;53.04,-37.94,;52.57,-39.41,;52.26,-36.62,;50.72,-36.63,;53.02,-35.28,;52.24,-33.95,;53,-32.61,;54.54,-32.6,;55.32,-33.93,;54.56,-35.26,;55.15,-42.63,;56.49,-41.86,;57.82,-42.63,;57.83,-44.18,;56.49,-44.95,;55.15,-44.18,;53.8,-44.96,;52.47,-44.19,;51.14,-44.95,;49.8,-44.18,;59.16,-44.95,;59.17,-46.49,;60.5,-44.18,)| Show InChI InChI=1S/C31H36N3S3/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1 | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine additio... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401170
(CHEMBL2205793)Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=S)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(48.48,-46.48,;48.48,-44.94,;47.17,-44.18,;47.17,-42.66,;48.5,-41.9,;47.72,-40.56,;49.26,-40.56,;49.81,-42.67,;51.13,-41.87,;52.47,-42.63,;53.81,-41.85,;53.81,-40.31,;55.06,-39.41,;54.58,-37.94,;53.04,-37.94,;52.57,-39.41,;52.26,-36.62,;50.72,-36.63,;53.02,-35.28,;52.24,-33.95,;53,-32.61,;54.54,-32.6,;55.32,-33.93,;54.56,-35.26,;55.15,-42.63,;56.49,-41.86,;57.82,-42.63,;57.83,-44.18,;56.49,-44.95,;55.15,-44.18,;53.8,-44.96,;52.47,-44.19,;51.14,-44.95,;49.8,-44.18,;59.16,-44.95,;59.17,-46.49,;60.5,-44.18,)| Show InChI InChI=1S/C31H36N3S3/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1 | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401169
(CHEMBL2205788)Show SMILES CCN(CC)C(=S)c1ccc(s1)-c1c2ccc(cc2sc2c3CCCN4CCCc(cc12)c34)=[N+](C)C |(19.98,-15.33,;19.22,-16.67,;20,-18,;21.54,-17.99,;22.3,-16.65,;19.24,-19.34,;17.7,-19.35,;20.02,-20.67,;21.56,-20.67,;22.04,-22.13,;20.79,-23.04,;19.55,-22.14,;20.79,-24.58,;22.14,-25.36,;23.47,-24.59,;24.8,-25.36,;24.81,-26.91,;23.47,-27.68,;22.13,-26.91,;20.78,-27.69,;19.45,-26.91,;18.12,-27.68,;18.12,-29.21,;16.78,-29.98,;15.45,-29.21,;15.46,-27.67,;14.14,-26.91,;14.15,-25.39,;15.47,-24.63,;16.79,-25.4,;18.11,-24.6,;19.45,-25.36,;16.78,-26.91,;26.14,-27.68,;26.15,-29.22,;27.48,-26.91,)| Show InChI InChI=1S/C30H34N3S3/c1-5-32(6-2)30(34)25-14-13-24(35-25)27-21-12-11-20(31(3)4)18-26(21)36-29-22-10-8-16-33-15-7-9-19(28(22)33)17-23(27)29/h11-14,17-18H,5-10,15-16H2,1-4H3/q+1 | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401168
(CHEMBL2205787)Show SMILES CCN(CC)C(=O)c1ccc(s1)-c1c2ccc(cc2sc2c3CCCN4CCCc(cc12)c34)=[N+](C)C |(4.6,-15.81,;3.84,-17.15,;4.62,-18.47,;6.16,-18.46,;6.92,-17.12,;3.86,-19.81,;2.32,-19.82,;4.64,-21.14,;6.18,-21.14,;6.65,-22.6,;5.41,-23.51,;4.16,-22.61,;5.4,-25.05,;6.75,-25.83,;8.08,-25.06,;9.42,-25.83,;9.42,-27.38,;8.08,-28.15,;6.75,-27.38,;5.4,-28.16,;4.06,-27.38,;2.73,-28.15,;2.73,-29.68,;1.4,-30.45,;.07,-29.68,;.08,-28.14,;-1.25,-27.38,;-1.24,-25.86,;.09,-25.1,;1.4,-25.87,;2.73,-25.07,;4.06,-25.83,;1.4,-27.38,;10.76,-28.15,;10.76,-29.69,;12.09,-27.38,)| Show InChI InChI=1S/C30H34N3OS2/c1-5-32(6-2)30(34)25-14-13-24(35-25)27-21-12-11-20(31(3)4)18-26(21)36-29-22-10-8-16-33-15-7-9-19(28(22)33)17-23(27)29/h11-14,17-18H,5-10,15-16H2,1-4H3/q+1 | PDB
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50249854
(12-(Dimethylamino)-2,3,6,7-tetrahydro-9-(N-piperid...)Show SMILES C[N+](C)=c1ccc2c(-c3ccc(s3)C(=S)N3CCCCC3)c3cc4CCCN5CCCc(c45)c3sc2c1 |(1.53,-38.85,;1.52,-37.31,;2.85,-36.53,;.18,-36.55,;.16,-34.98,;-1.19,-34.21,;-2.53,-35,;-3.88,-34.22,;-3.89,-32.68,;-5.14,-31.78,;-4.67,-30.32,;-3.13,-30.31,;-2.65,-31.77,;-2.23,-29.06,;-2.88,-27.65,;-.71,-29.21,;-.09,-30.6,;1.43,-30.76,;2.32,-29.52,;1.7,-28.12,;.17,-27.96,;-5.22,-35.01,;-6.55,-34.24,;-7.88,-35.02,;-9.22,-34.25,;-10.55,-35.02,;-10.55,-36.56,;-9.22,-37.33,;-9.22,-38.87,;-7.89,-39.64,;-6.55,-38.87,;-6.55,-37.33,;-7.88,-36.56,;-5.21,-36.56,;-3.87,-37.33,;-2.52,-36.56,;-1.17,-37.33,)| Show InChI InChI=1S/C31H34N3S3/c1-32(2)21-10-11-22-27(19-21)37-30-23-9-7-17-33-16-6-8-20(29(23)33)18-24(30)28(22)25-12-13-26(36-25)31(35)34-14-4-3-5-15-34/h10-13,18-19H,3-9,14-17H2,1-2H3/q+1 | PDB
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PubMed
| n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401167
(CHEMBL2205792)Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=O)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(32.51,-46.12,;32.52,-44.58,;31.2,-43.83,;31.21,-42.3,;32.53,-41.54,;31.75,-40.2,;33.29,-40.2,;33.84,-42.31,;35.17,-41.51,;36.5,-42.27,;37.84,-41.49,;37.85,-39.95,;39.09,-39.05,;38.62,-37.58,;37.08,-37.58,;36.61,-39.05,;36.3,-36.26,;34.76,-36.27,;37.06,-34.92,;36.28,-33.59,;37.04,-32.25,;38.58,-32.24,;39.36,-33.57,;38.6,-34.91,;39.19,-42.28,;40.52,-41.5,;41.86,-42.27,;41.86,-43.82,;40.52,-44.59,;39.19,-43.82,;37.84,-44.6,;36.5,-43.83,;35.17,-44.59,;33.84,-43.83,;43.2,-44.59,;43.2,-46.13,;44.53,-43.82,)| Show InChI InChI=1S/C31H36N3OS2/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1 | PDB
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PubMed
| n/a | n/a | 1.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401166
(CHEMBL2205785)Show SMILES CCN(CC)C(=S)c1ccc(s1)-c1c2ccc(cc2sc2cc(ccc12)=[N+](C)C)N(C)C |(20.1,-.59,;19.34,-1.92,;20.12,-3.25,;21.66,-3.24,;22.42,-1.9,;19.36,-4.59,;17.82,-4.6,;20.14,-5.92,;21.68,-5.91,;22.15,-7.38,;20.91,-8.28,;19.67,-7.38,;20.9,-9.82,;19.56,-10.6,;18.23,-9.84,;16.9,-10.61,;16.9,-12.15,;18.23,-12.92,;19.56,-12.16,;20.9,-12.93,;22.25,-12.15,;23.58,-12.92,;24.92,-12.15,;24.92,-10.6,;23.58,-9.83,;22.25,-10.61,;26.25,-12.92,;26.26,-14.46,;27.59,-12.15,;15.57,-12.92,;14.23,-12.15,;15.56,-14.46,)| Show InChI InChI=1S/C26H30N3S3/c1-7-29(8-2)26(30)22-14-13-21(31-22)25-19-11-9-17(27(3)4)15-23(19)32-24-16-18(28(5)6)10-12-20(24)25/h9-16H,7-8H2,1-6H3/q+1 | PDB
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| CHEMBL
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PubMed
| n/a | n/a | 1.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401165
(CHEMBL2205789)Show SMILES C[N+](C)=c1ccc2c(-c3ccc(s3)C(=O)N3CCCCC3)c3cc4CCCN5CCCc(c45)c3sc2c1 |(41.32,-29.78,;41.32,-28.24,;42.65,-27.47,;39.98,-27.47,;39.98,-25.92,;38.64,-25.16,;37.31,-25.93,;35.96,-25.14,;35.96,-23.6,;37.21,-22.7,;36.74,-21.23,;35.19,-21.24,;34.72,-22.7,;34.41,-19.91,;32.87,-19.92,;35.17,-18.57,;34.39,-17.24,;35.15,-15.9,;36.69,-15.89,;37.47,-17.22,;36.71,-18.56,;34.62,-25.92,;33.28,-25.16,;31.96,-25.96,;30.65,-25.19,;29.32,-25.95,;29.32,-27.48,;30.63,-28.24,;30.63,-29.77,;31.96,-30.54,;33.29,-29.78,;33.29,-28.25,;31.96,-27.48,;34.62,-27.48,;35.96,-28.25,;37.3,-27.47,;38.64,-28.25,)| Show InChI InChI=1S/C31H34N3OS2/c1-32(2)21-10-11-22-27(19-21)37-30-23-9-7-17-33-16-6-8-20(29(23)33)18-24(30)28(22)25-12-13-26(36-25)31(35)34-14-4-3-5-15-34/h10-13,18-19H,3-9,14-17H2,1-2H3/q+1 | PDB
UniProtKB/SwissProt
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AffyNet
| CHEMBL
PC cid
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| Article
PubMed
| n/a | n/a | 5.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401164
(CHEMBL493431)Show SMILES CCN(CC)C(=O)c1ccc(s1)-c1c2ccc(cc2sc2cc(ccc12)=[N+](C)C)N(C)C |(16.88,-24,;16.26,-25.41,;17.17,-26.65,;18.7,-26.49,;19.61,-27.73,;16.55,-28.06,;15.02,-28.23,;17.46,-29.3,;19,-29.29,;19.48,-30.75,;18.25,-31.66,;16.99,-30.76,;18.26,-33.2,;16.93,-33.99,;15.59,-33.23,;14.26,-34,;14.26,-35.54,;15.59,-36.31,;16.93,-35.54,;18.27,-36.31,;19.62,-35.54,;20.97,-36.31,;22.32,-35.53,;22.31,-33.96,;20.95,-33.19,;19.61,-33.98,;23.66,-36.29,;23.67,-37.83,;24.98,-35.51,;12.93,-36.31,;11.59,-35.54,;12.93,-37.85,)| Show InChI InChI=1S/C26H30N3OS2/c1-7-29(8-2)26(30)22-14-13-21(31-22)25-19-11-9-17(27(3)4)15-23(19)32-24-16-18(28(5)6)10-12-20(24)25/h9-16H,7-8H2,1-6H3/q+1 | PDB
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PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50401163
(CHEMBL2205786)Show SMILES CN(C)c1ccc2c(-c3ccc(s3)C(=O)N3CCCCC3)c3ccc(cc3sc2c1)=[N+](C)C |(30.3,-12.16,;31.63,-12.93,;31.63,-14.47,;32.97,-12.16,;32.97,-10.62,;34.3,-9.85,;35.63,-10.61,;36.97,-9.83,;36.98,-8.29,;38.22,-7.39,;37.75,-5.92,;36.21,-5.92,;35.73,-7.39,;35.43,-4.6,;33.89,-4.61,;36.19,-3.26,;35.41,-1.93,;36.17,-.59,;37.7,-.58,;38.48,-1.91,;37.72,-3.25,;38.32,-10.61,;39.65,-9.84,;40.98,-10.61,;40.99,-12.16,;39.65,-12.93,;38.31,-12.16,;36.97,-12.94,;35.63,-12.16,;34.3,-12.93,;42.32,-12.93,;42.32,-14.47,;43.65,-12.16,)| Show InChI InChI=1S/C27H30N3OS2/c1-28(2)18-8-10-20-24(16-18)33-25-17-19(29(3)4)9-11-21(25)26(20)22-12-13-23(32-22)27(31)30-14-6-5-7-15-30/h8-13,16-17H,5-7,14-15H2,1-4H3/q+1 | PDB
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PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
The State University of New York
Curated by ChEMBL
| Assay Description
Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft... |
Bioorg Med Chem 20: 4290-302 (2012)
Article DOI: 10.1016/j.bmc.2012.05.075
BindingDB Entry DOI: 10.7270/Q2862HM6 |
More data for this
Ligand-Target Pair | |
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