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19 similar compounds to monomer 50192242

Compile data set for download or QSAR
Wt: 588.6
BDBM50187686
Wt: 531.4
BDBM50187688
Wt: 289.3
BDBM50187682
Wt: 309.4
BDBM50187683
Wt: 493.6
BDBM50192249
Wt: 479.5
BDBM50192250
Wt: 462.5
BDBM50192254
Wt: 547.5
BDBM50207358
Wt: 302.4
BDBM50207369
Wt: 539.6
BDBM50192240
Wt: 476.5
BDBM50192255
Wt: 427.5
BDBM50192257
Wt: 421.9
BDBM50207421
Wt: 477.5
BDBM50192235
Wt: 493.5
BDBM50192237
Displayed 1 to 15 (of 19 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 55 hits for monomerid = 50187686,50187688,50187682,50187683,50192249,50192250,50192254,50207358,50207369,50192240,50192255,50192257,50207421,50192235,50192237   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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0.0676n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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0.191n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192254
PNG
(CHEMBL3967806)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccco1
Show InChI InChI=1S/C23H25F3N4OS/c1-29-20(19-4-2-12-31-19)27-28-21(29)32-13-3-10-30-11-9-22(15-30)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,12,18H,3,9-11,13-15H2,1H3/t18-,22+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192255
PNG
(CHEMBL3956758)
Show SMILES Cn1cc(cn1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H27F3N6S/c1-30-14-17(13-27-30)20-28-29-21(31(20)2)33-11-3-9-32-10-8-22(15-32)12-19(22)16-4-6-18(7-5-16)23(24,25)26/h4-7,13-14,19H,3,8-12,15H2,1-2H3/t19-,22+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192249
PNG
(CHEMBL3923578)
Show SMILES Cc1ncsc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5S2/c1-15-19(33-14-27-15)20-28-29-21(30(20)2)32-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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4n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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9.10n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192250
PNG
(CHEMBL3895585)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1nccs1
Show InChI InChI=1S/C22H24F3N5S2/c1-29-18(19-26-8-12-31-19)27-28-20(29)32-11-2-9-30-10-7-21(14-30)13-17(21)15-3-5-16(6-4-15)22(23,24)25/h3-6,8,12,17H,2,7,9-11,13-14H2,1H3/t17-,21-/m0/s1
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10n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192237
PNG
(CHEMBL3954490)
Show SMILES Cc1ncoc1-c1nnc(SCC(O)CN2CC[C@@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5O2S/c1-14-19(33-13-27-14)20-28-29-21(30(20)2)34-11-17(32)10-31-8-7-22(12-31)9-18(22)15-3-5-16(6-4-15)23(24,25)26/h3-6,13,17-18,32H,7-12H2,1-2H3/t17?,18-,22+/m0/s1
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20n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192257
PNG
(CHEMBL3950264)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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25n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192257
PNG
(CHEMBL3950264)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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42n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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302n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Activity at human muscarinic acetylcholine receptor M3 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylchol...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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363n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192250
PNG
(CHEMBL3895585)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1nccs1
Show InChI InChI=1S/C22H24F3N5S2/c1-29-18(19-26-8-12-31-19)27-28-20(29)32-11-2-9-30-10-7-21(14-30)13-17(21)15-3-5-16(6-4-15)22(23,24)25/h3-6,8,12,17H,2,7,9-11,13-14H2,1H3/t17-,21-/m0/s1
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468n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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479n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Activity at human muscarinic acetylcholine receptor M1 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylchol...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192254
PNG
(CHEMBL3967806)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccco1
Show InChI InChI=1S/C23H25F3N4OS/c1-29-20(19-4-2-12-31-19)27-28-21(29)32-13-3-10-30-11-9-22(15-30)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,12,18H,3,9-11,13-15H2,1H3/t18-,22+/m1/s1
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479n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192255
PNG
(CHEMBL3956758)
Show SMILES Cn1cc(cn1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H27F3N6S/c1-30-14-17(13-27-30)20-28-29-21(31(20)2)33-11-3-9-32-10-8-22(15-32)12-19(22)16-4-6-18(7-5-16)23(24,25)26/h4-7,13-14,19H,3,8-12,15H2,1-2H3/t19-,22+/m1/s1
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537n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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661n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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676n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Activity at human muscarinic acetylcholine receptor M1 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylchol...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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676n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D2L receptor expressed in CHO cells coexpressing Galpha16 assessed as inhibition of dopamine-induced Ca2+ stimu...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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891n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192257
PNG
(CHEMBL3950264)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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977n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192257
PNG
(CHEMBL3950264)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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1.15E+3n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Activity at human muscarinic acetylcholine receptor M3 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylchol...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192249
PNG
(CHEMBL3923578)
Show SMILES Cc1ncsc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5S2/c1-15-19(33-14-27-15)20-28-29-21(30(20)2)32-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m1/s1
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1.62E+3n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192237
PNG
(CHEMBL3954490)
Show SMILES Cc1ncoc1-c1nnc(SCC(O)CN2CC[C@@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5O2S/c1-14-19(33-13-27-14)20-28-29-21(30(20)2)34-11-17(32)10-31-8-7-22(12-31)9-18(22)15-3-5-16(6-4-15)23(24,25)26/h3-6,13,17-18,32H,7-12H2,1-2H3/t17?,18-,22+/m0/s1
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1.74E+3n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a 300n/an/an/an/a8.525



GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


US Patent US9670204 (2017)


BindingDB Entry DOI: 10.7270/Q2W66HZS
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50207421
PNG
(CHEMBL3910684)
Show SMILES COc1c(C)cnc(Cn2cc(Cc3cccc(C)c3)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C23H24ClN5O/c1-13-6-5-7-16(8-13)9-17-11-29(22-19(17)21(24)27-23(25)28-22)12-18-15(3)20(30-4)14(2)10-26-18/h5-8,10-11H,9,12H2,1-4H3,(H2,25,27,28)
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n/an/a 51n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
Transcription Factor STAT1


(Homo sapiens (Human))
BDBM50207369
PNG
(CHEMBL3968323)
Show SMILES C[C@H]1[C@H]2C[C@]34CC[C@H](C=C)[C@@]3(C)[C@@H](O)C[C@]4(C)[C@]22O[C@@H]2C1=O
Show InChI InChI=1S/C19H26O3/c1-5-11-6-7-18-8-12-10(2)14(21)15-19(12,22-15)16(18,3)9-13(20)17(11,18)4/h5,10-13,15,20H,1,6-9H2,2-4H3/t10-,11-,12+,13-,15+,16-,17-,18-,19-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Kaiserslautern

Curated by ChEMBL


Assay Description
Inhibition of Stat1 (unknown origin) expressed in LPS/INF-gamma-stimulated human MONO-MAC-6 cells assessed as reduction in GAS dependent transcriptio...


Bioorg Med Chem 25: 514-522 (2017)


Article DOI: 10.1016/j.bmc.2016.11.016
BindingDB Entry DOI: 10.7270/Q2P2713X
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50207358
PNG
(CHEMBL3914036)
Show SMILES CS(=O)(=O)N1CCCC(=O)N2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23
Show InChI InChI=1S/C24H24F3N7O3S/c1-38(36,37)34-10-3-5-20(35)33-11-8-15-12-17(6-7-19(15)33)31-23-30-14-18(24(25,26)27)21(32-23)29-13-16-4-2-9-28-22(16)34/h2,4,6-7,9,12,14H,3,5,8,10-11,13H2,1H3,(H2,29,30,31,32)
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n/an/a 27n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...


Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM50207358
PNG
(CHEMBL3914036)
Show SMILES CS(=O)(=O)N1CCCC(=O)N2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23
Show InChI InChI=1S/C24H24F3N7O3S/c1-38(36,37)34-10-3-5-20(35)33-11-8-15-12-17(6-7-19(15)33)31-23-30-14-18(24(25,26)27)21(32-23)29-13-16-4-2-9-28-22(16)34/h2,4,6-7,9,12,14H,3,5,8,10-11,13H2,1H3,(H2,29,30,31,32)
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n/an/a 30n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells


Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in microsomes using BMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in microsomes using FCA as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192255
PNG
(CHEMBL3956758)
Show SMILES Cn1cc(cn1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H27F3N6S/c1-30-14-17(13-27-30)20-28-29-21(31(20)2)33-11-3-9-32-10-8-22(15-32)12-19(22)16-4-6-18(7-5-16)23(24,25)26/h4-7,13-14,19H,3,8-12,15H2,1-2H3/t19-,22+/m1/s1
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n/an/a 468n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192249
PNG
(CHEMBL3923578)
Show SMILES Cc1ncsc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5S2/c1-15-19(33-14-27-15)20-28-29-21(30(20)2)32-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m1/s1
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n/an/a 794n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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n/an/a 191n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in microsomes using ER as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in microsomes using DEF as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in microsomes using MMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in microsomes using ER as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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n/an/a 151n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in microsomes using FCA as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in microsomes using BMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in microsomes using MMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50192235
PNG
(CHEMBL3913607)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22-/m0/s1
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n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in microsomes using 7BQ as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a>100n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX using lysophosphatidylcholine as substrate preincubated with enzyme followed by substrate addition measured after 30 mins by ...


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a 131n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using lysophosphatidylcholine as substrate by choline release assay


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a 0.0100n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX using FS3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187688
PNG
(CHEMBL3828650)
Show SMILES NS(=O)(=O)c1ccc(cc1F)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H21F4N3O6S/c23-18-7-14(3-6-19(18)36(27,32)33)20(30)28-8-15-10-29(11-16(15)9-28)21(31)34-12-13-1-4-17(5-2-13)35-22(24,25)26/h1-7,15-16H,8-12H2,(H2,27,32,33)/t15-,16-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged ATX expressed in HEK293E cells using lysophosphatidylcholine as substrate preincubated with enz...


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
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