Found 40 hits Enz. Inhib. hit(s) with all data for entry = 257 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 |
|---|
Substance-P receptor
(Homo sapiens (Human)) | BDBM261482
(US10011568, Ex. No. 5 | US9708266, 5)Show SMILES CN(C(=O)C(C)(CO)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;6.31,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O4/c1-18-10-24(34)8-9-25(18)26-15-27(20-6-4-19(5-7-20)11-29(44)45)41-16-28(26)42(3)30(46)31(2,17-43)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40/h8-10,12-16,19-20,43H,4-7,11,17H2,1-3H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.980 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261483
(US10011568, Ex. No. 6 | US9708266, 6)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(O)(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-6.67,-6.16,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O4/c1-18-11-23(34)5-6-24(18)25-15-26(19-7-9-31(46,10-8-19)16-28(43)44)41-17-27(25)42(4)29(45)30(2,3)20-12-21(32(35,36)37)14-22(13-20)33(38,39)40/h5-6,11-15,17,19,46H,7-10,16H2,1-4H3,(H,43,44) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261478
(US10011568, Ex. No. 1 | US9708266, 1)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC1)C(O)=O |(.67,1.92,;.67,.38,;2,-.39,;2,-1.93,;3.33,.38,;2.56,1.72,;4.1,1.72,;4.67,-.39,;4.67,-1.93,;6,-2.7,;7.34,-1.93,;7.34,-.39,;6,.38,;8.67,.38,;10,-.39,;8.67,1.92,;10,1.15,;6,-4.24,;7.34,-5.01,;4.67,-5.01,;6,-5.78,;-.67,-.39,;-.67,-1.93,;-2,-2.7,;-3.33,-1.93,;-3.33,-.39,;-2,.38,;-2,1.92,;-.67,2.69,;-.67,4.23,;-2,5,;-2,6.54,;-3.33,4.23,;-3.33,2.69,;-4.67,1.92,;-4.67,-2.7,;-6,-1.93,;-7.34,-2.7,;-7.34,-4.23,;-6,-5,;-4.67,-4.23,;-8.67,-5.01,;-10,-4.24,;-8.67,-6.54,)| Show InChI InChI=1S/C32H31F7N2O3/c1-17-11-23(33)9-10-24(17)25-15-26(18-5-7-19(8-6-18)28(42)43)40-16-27(25)41(4)29(44)30(2,3)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h9-16,18-19H,5-8H2,1-4H3,(H,42,43) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.45 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261490
(US10011568, Ex. No. 13 | US9708266, 13)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:35.37,wD:38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-6.67,-3.08,;-5.33,-2.31,)| Show InChI InChI=1S/C33H33F7N2O3/c1-18-11-24(34)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h9-11,13-17,19-20H,5-8,12H2,1-4H3,(H,43,44)/t19-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.62 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261484
(US10011568, Ex. No. 7 | US9708266, 7)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC2(CC2C(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-6.67,-6.16,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C34H33F7N2O3/c1-18-11-23(35)5-6-24(18)25-15-27(19-7-9-32(10-8-19)16-26(32)29(44)45)42-17-28(25)43(4)30(46)31(2,3)20-12-21(33(36,37)38)14-22(13-20)34(39,40)41/h5-6,11-15,17,19,26H,7-10,16H2,1-4H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.63 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261479
(US10011568, Ex. No. 2 | US9708266, 2)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CCC(O)=O)CC1 |(2,1.93,;2,.38,;3.33,-.38,;3.33,-1.93,;4.67,.38,;3.9,1.72,;5.44,1.72,;6,-.38,;6,-1.93,;7.34,-2.69,;8.67,-1.93,;8.67,-.38,;7.34,.38,;10,.38,;11.34,-.38,;10,1.93,;11.34,1.15,;7.34,-4.23,;8.67,-5,;6,-5,;7.34,-5.78,;.67,-.38,;.67,-1.93,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-.67,.38,;-.67,1.93,;.67,2.69,;.67,4.23,;-.67,5,;-.67,6.54,;-2,4.23,;-2,2.69,;-3.33,1.93,;-3.33,-2.69,;-4.67,-1.93,;-6,-2.69,;-6,-4.23,;-7.34,-5,;-8.67,-4.23,;-10,-5,;-11.34,-4.23,;-10,-6.54,;-4.67,-5,;-3.33,-4.23,)| Show InChI InChI=1S/C34H35F7N2O3/c1-19-13-25(35)10-11-26(19)27-17-28(21-8-5-20(6-9-21)7-12-30(44)45)42-18-29(27)43(4)31(46)32(2,3)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h10-11,13-18,20-21H,5-9,12H2,1-4H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.78 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261480
(US10011568, Ex. No. 3 | US9708266, 3)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCCC(CC(O)=O)C1 Show InChI InChI=1S/C33H33F7N2O3/c1-18-10-24(34)8-9-25(18)26-16-27(20-7-5-6-19(11-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h8-10,13-17,19-20H,5-7,11-12H2,1-4H3,(H,43,44) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261491
(US10011568, Ex. No. 14 | US9708266, 14)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@@H]1CC[C@H](CC(O)=O)CC1 |r,wU:35.37,38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O3/c1-18-11-24(34)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h9-11,13-17,19-20H,5-8,12H2,1-4H3,(H,43,44)/t19-,20+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.21 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261486
(US10011568, Ex. No. 9 | US9708266, 9)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)C1CCC(CC(O)=O)CC1 |(1.33,2.31,;1.33,.77,;2.67,,;2.67,-1.54,;4,.77,;3.23,2.1,;4.77,2.1,;5.33,,;5.33,-1.54,;6.67,-2.31,;8,-1.54,;8,,;6.67,.77,;9.34,.77,;10.67,,;9.34,2.31,;10.67,1.54,;6.67,-3.85,;8,-4.62,;5.33,-4.62,;6.67,-5.39,;;,-1.54,;-1.33,-2.31,;-2.67,-1.54,;-2.67,,;-1.33,.77,;-1.33,2.31,;,3.08,;,4.62,;-1.33,5.39,;-2.67,4.62,;-2.67,3.08,;-4,2.31,;-4,-2.31,;-5.33,-1.54,;-6.67,-2.31,;-6.67,-3.85,;-8,-4.62,;-9.34,-3.85,;-10.67,-4.62,;-9.34,-2.31,;-5.33,-4.62,;-4,-3.85,)| Show InChI InChI=1S/C33H34F6N2O3/c1-19-7-5-6-8-25(19)26-17-27(21-11-9-20(10-12-21)13-29(42)43)40-18-28(26)41(4)30(44)31(2,3)22-14-23(32(34,35)36)16-24(15-22)33(37,38)39/h5-8,14-18,20-21H,9-13H2,1-4H3,(H,42,43) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.35 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261481
(US10011568, Ex. No. 4 | US9708266, 4)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1(C)CCCC(CC(O)=O)C1 Show InChI InChI=1S/C34H35F7N2O3/c1-19-11-24(35)8-9-25(19)26-16-28(32(4)10-6-7-20(17-32)12-29(44)45)42-18-27(26)43(5)30(46)31(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h8-9,11,13-16,18,20H,6-7,10,12,17H2,1-5H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.35 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261497
(US10011568, Ex. No. 21 | US9708266, 21)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)[C@@H]1CC[C@H](CC(O)=O)CC1)C#N |r,wU:35.37,38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;.05,-2.34,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,;1.38,-3.11,;2.72,-3.88,)| Show InChI InChI=1S/C34H32F7N3O3/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)43-28(17-42)30(26)44(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20H,5-8,12H2,1-4H3,(H,45,46)/t19-,20+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.36 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261492
(US10011568, Ex. No. 16 | US9708266, 16)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccccc1C)C1CCC(CC(O)=O)CC1)C#N |(1.33,2.31,;1.33,.77,;2.67,,;2.67,-1.54,;4,.77,;3.23,2.1,;4.77,2.1,;5.33,,;5.33,-1.54,;6.67,-2.31,;8,-1.54,;8,,;6.67,.77,;9.34,.77,;10.67,,;9.34,2.31,;10.67,1.54,;6.67,-3.85,;8,-4.62,;5.33,-4.62,;6.67,-5.39,;;.05,-1.57,;-1.33,-2.31,;-2.67,-1.54,;-2.67,,;-1.33,.77,;-1.33,2.31,;,3.08,;,4.62,;-1.33,5.39,;-2.67,4.62,;-2.67,3.08,;-4,2.31,;-4,-2.31,;-5.33,-1.54,;-6.67,-2.31,;-6.67,-3.85,;-8,-4.62,;-9.34,-3.85,;-10.67,-4.62,;-9.34,-2.31,;-5.33,-4.62,;-4,-3.85,;1.38,-2.34,;2.72,-3.11,)| Show InChI InChI=1S/C34H33F6N3O3/c1-19-7-5-6-8-25(19)26-17-27(21-11-9-20(10-12-21)13-29(44)45)42-28(18-41)30(26)43(4)31(46)32(2,3)22-14-23(33(35,36)37)16-24(15-22)34(38,39)40/h5-8,14-17,20-21H,9-13H2,1-4H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.78 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261487
(US10011568, Ex. No. 10 | US9708266, 10)Show SMILES CC(C1CCC(CC1)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccc(F)cc1C)C(O)=O |(-8,-6.54,;-8,-5,;-6.67,-4.24,;-6.67,-2.7,;-5.33,-1.93,;-4,-2.7,;-4,-4.24,;-5.33,-5.01,;-2.67,-1.93,;-2.67,-.39,;-1.33,.38,;,-.39,;,-1.93,;-1.33,-2.7,;1.33,.38,;1.33,1.92,;2.67,-.39,;2.67,-1.93,;4,.38,;3.23,1.72,;4.77,1.72,;5.33,-.39,;5.33,-1.93,;6.67,-2.7,;8,-1.93,;8,-.39,;6.67,.38,;9.34,.38,;10.67,-.39,;9.34,1.92,;10.67,1.15,;6.67,-4.24,;8,-5.01,;5.33,-5.01,;6.67,-5.78,;-1.33,1.92,;,2.69,;,4.23,;-1.33,5,;-1.33,6.54,;-2.67,4.23,;-2.67,2.69,;-4,1.92,;-9.34,-4.23,;-10.67,-5,;-9.34,-2.69,)| Show InChI InChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-16-28(21-8-6-20(7-9-21)19(2)30(44)45)42-17-29(27)43(5)31(46)32(3,4)22-13-23(33(36,37)38)15-24(14-22)34(39,40)41/h10-17,19-21H,6-9H2,1-5H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.79 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261496
(US10011568, Ex. No. 20 | US9708266, 20)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@H](CC(O)=O)CC1)C#N |r,wU:35.37,wD:38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;.05,-2.34,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-6.67,-3.08,;-5.33,-2.31,;1.38,-3.11,;2.72,-3.88,)| Show InChI InChI=1S/C34H32F7N3O3/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)43-28(17-42)30(26)44(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20H,5-8,12H2,1-4H3,(H,45,46)/t19-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.27 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261485
(US10011568, Ex. No. 8 | US9708266, 8)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1)C#N |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;.05,-2.34,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,;1.38,-3.11,;2.72,-3.88,)| Show InChI InChI=1S/C34H32F7N3O3/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)43-28(17-42)30(26)44(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20H,5-8,12H2,1-4H3,(H,45,46) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.01 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261489
(US10011568, Ex. No. 12 | US9708266, 12)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@H](CC1)C(C)(C)C(O)=O |r,wU:35.37,38.44,(1.33,1.82,;1.33,.28,;2.67,-.49,;2.67,-2.03,;4,.28,;3.23,1.62,;4.77,1.62,;5.33,-.49,;5.33,-2.03,;6.67,-2.8,;8,-2.03,;8,-.49,;6.67,.28,;9.34,.28,;10.67,-.49,;9.34,1.82,;10.67,1.05,;6.67,-4.34,;8,-5.11,;5.33,-5.11,;6.67,-5.88,;,-.49,;,-2.03,;-1.33,-2.8,;-2.67,-2.03,;-2.67,-.49,;-1.33,.28,;-1.33,1.82,;,2.59,;,4.13,;-1.33,4.9,;-1.33,6.44,;-2.67,4.13,;-2.67,2.59,;-4,1.82,;-4,-2.8,;-4,-4.34,;-5.33,-5.11,;-6.67,-4.34,;-6.67,-2.8,;-5.33,-2.03,;-8,-5.11,;-8.77,-6.44,;-7.23,-6.44,;-9.34,-4.34,;-10.67,-5.11,;-9.34,-2.8,)| Show InChI InChI=1S/C35H37F7N2O3/c1-19-13-25(36)11-12-26(19)27-17-28(20-7-9-21(10-8-20)33(4,5)31(46)47)43-18-29(27)44(6)30(45)32(2,3)22-14-23(34(37,38)39)16-24(15-22)35(40,41)42/h11-18,20-21H,7-10H2,1-6H3,(H,46,47)/t20-,21+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.46 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261495
(US10011568, Ex. No. 19 | US9708266, 19)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(CO)nc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;1.33,-3.08,;1.33,-4.62,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C34H35F7N2O4/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)42-28(17-44)30(26)43(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20,44H,5-8,12,17H2,1-4H3,(H,45,46) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.96 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261493
(US10011568, Ex. No. 17 | US9708266, 17)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(Cl)nc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;1.33,-3.08,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H32ClF7N2O3/c1-17-11-23(35)9-10-24(17)25-16-26(19-7-5-18(6-8-19)12-27(44)45)42-29(34)28(25)43(4)30(46)31(2,3)20-13-21(32(36,37)38)15-22(14-20)33(39,40)41/h9-11,13-16,18-19H,5-8,12H2,1-4H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 5.51 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261494
(US10011568, Ex. No. 18 | US9708266, 18)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(C)nc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;1.33,-3.08,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-17-28(21-8-6-20(7-9-21)13-29(44)45)42-19(2)30(27)43(5)31(46)32(3,4)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h10-12,14-17,20-21H,6-9,13H2,1-5H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6.45 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM261488
(US10011568, Ex. No. 11 | US9708266, 11)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@@H](CC1)C(C)(C)C(O)=O |r,wU:35.37,wD:38.44,(1.33,1.82,;1.33,.28,;2.67,-.49,;2.67,-2.03,;4,.28,;3.23,1.62,;4.77,1.62,;5.33,-.49,;5.33,-2.03,;6.67,-2.8,;8,-2.03,;8,-.49,;6.67,.28,;9.34,.28,;10.67,-.49,;9.34,1.82,;10.67,1.05,;6.67,-4.34,;8,-5.11,;5.33,-5.11,;6.67,-5.88,;,-.49,;,-2.03,;-1.33,-2.8,;-2.67,-2.03,;-2.67,-.49,;-1.33,.28,;-1.33,1.82,;,2.59,;,4.13,;-1.33,4.9,;-1.33,6.44,;-2.67,4.13,;-2.67,2.59,;-4,1.82,;-4,-2.8,;-4,-4.34,;-5.33,-5.11,;-6.67,-4.34,;-6.67,-2.8,;-5.33,-2.03,;-8,-5.11,;-8.77,-6.44,;-7.23,-6.44,;-9.34,-4.34,;-10.67,-5.11,;-9.34,-2.8,)| Show InChI InChI=1S/C35H37F7N2O3/c1-19-13-25(36)11-12-26(19)27-17-28(20-7-9-21(10-8-20)33(4,5)31(46)47)43-18-29(27)44(6)30(45)32(2,3)22-14-23(34(37,38)39)16-24(15-22)35(40,41)42/h11-18,20-21H,7-10H2,1-6H3,(H,46,47)/t20-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6.75 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50220136
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
UniChem
Patents
Similars
| DrugBank
US Patent
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261489
(US10011568, Ex. No. 12 | US9708266, 12)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@H](CC1)C(C)(C)C(O)=O |r,wU:35.37,38.44,(1.33,1.82,;1.33,.28,;2.67,-.49,;2.67,-2.03,;4,.28,;3.23,1.62,;4.77,1.62,;5.33,-.49,;5.33,-2.03,;6.67,-2.8,;8,-2.03,;8,-.49,;6.67,.28,;9.34,.28,;10.67,-.49,;9.34,1.82,;10.67,1.05,;6.67,-4.34,;8,-5.11,;5.33,-5.11,;6.67,-5.88,;,-.49,;,-2.03,;-1.33,-2.8,;-2.67,-2.03,;-2.67,-.49,;-1.33,.28,;-1.33,1.82,;,2.59,;,4.13,;-1.33,4.9,;-1.33,6.44,;-2.67,4.13,;-2.67,2.59,;-4,1.82,;-4,-2.8,;-4,-4.34,;-5.33,-5.11,;-6.67,-4.34,;-6.67,-2.8,;-5.33,-2.03,;-8,-5.11,;-8.77,-6.44,;-7.23,-6.44,;-9.34,-4.34,;-10.67,-5.11,;-9.34,-2.8,)| Show InChI InChI=1S/C35H37F7N2O3/c1-19-13-25(36)11-12-26(19)27-17-28(20-7-9-21(10-8-20)33(4,5)31(46)47)43-18-29(27)44(6)30(45)32(2,3)22-14-23(34(37,38)39)16-24(15-22)35(40,41)42/h11-18,20-21H,7-10H2,1-6H3,(H,46,47)/t20-,21+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261488
(US10011568, Ex. No. 11 | US9708266, 11)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@@H](CC1)C(C)(C)C(O)=O |r,wU:35.37,wD:38.44,(1.33,1.82,;1.33,.28,;2.67,-.49,;2.67,-2.03,;4,.28,;3.23,1.62,;4.77,1.62,;5.33,-.49,;5.33,-2.03,;6.67,-2.8,;8,-2.03,;8,-.49,;6.67,.28,;9.34,.28,;10.67,-.49,;9.34,1.82,;10.67,1.05,;6.67,-4.34,;8,-5.11,;5.33,-5.11,;6.67,-5.88,;,-.49,;,-2.03,;-1.33,-2.8,;-2.67,-2.03,;-2.67,-.49,;-1.33,.28,;-1.33,1.82,;,2.59,;,4.13,;-1.33,4.9,;-1.33,6.44,;-2.67,4.13,;-2.67,2.59,;-4,1.82,;-4,-2.8,;-4,-4.34,;-5.33,-5.11,;-6.67,-4.34,;-6.67,-2.8,;-5.33,-2.03,;-8,-5.11,;-8.77,-6.44,;-7.23,-6.44,;-9.34,-4.34,;-10.67,-5.11,;-9.34,-2.8,)| Show InChI InChI=1S/C35H37F7N2O3/c1-19-13-25(36)11-12-26(19)27-17-28(20-7-9-21(10-8-20)33(4,5)31(46)47)43-18-29(27)44(6)30(45)32(2,3)22-14-23(34(37,38)39)16-24(15-22)35(40,41)42/h11-18,20-21H,7-10H2,1-6H3,(H,46,47)/t20-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261492
(US10011568, Ex. No. 16 | US9708266, 16)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccccc1C)C1CCC(CC(O)=O)CC1)C#N |(1.33,2.31,;1.33,.77,;2.67,,;2.67,-1.54,;4,.77,;3.23,2.1,;4.77,2.1,;5.33,,;5.33,-1.54,;6.67,-2.31,;8,-1.54,;8,,;6.67,.77,;9.34,.77,;10.67,,;9.34,2.31,;10.67,1.54,;6.67,-3.85,;8,-4.62,;5.33,-4.62,;6.67,-5.39,;;.05,-1.57,;-1.33,-2.31,;-2.67,-1.54,;-2.67,,;-1.33,.77,;-1.33,2.31,;,3.08,;,4.62,;-1.33,5.39,;-2.67,4.62,;-2.67,3.08,;-4,2.31,;-4,-2.31,;-5.33,-1.54,;-6.67,-2.31,;-6.67,-3.85,;-8,-4.62,;-9.34,-3.85,;-10.67,-4.62,;-9.34,-2.31,;-5.33,-4.62,;-4,-3.85,;1.38,-2.34,;2.72,-3.11,)| Show InChI InChI=1S/C34H33F6N3O3/c1-19-7-5-6-8-25(19)26-17-27(21-11-9-20(10-12-21)13-29(44)45)42-28(18-41)30(26)43(4)31(46)32(2,3)22-14-23(33(35,36)37)16-24(15-22)34(38,39)40/h5-8,14-17,20-21H,9-13H2,1-4H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.10E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261493
(US10011568, Ex. No. 17 | US9708266, 17)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(Cl)nc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;1.33,-3.08,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H32ClF7N2O3/c1-17-11-23(35)9-10-24(17)25-16-26(19-7-5-18(6-8-19)12-27(44)45)42-29(34)28(25)43(4)30(46)31(2,3)20-13-21(32(36,37)38)15-22(14-20)33(39,40)41/h9-11,13-16,18-19H,5-8,12H2,1-4H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261497
(US10011568, Ex. No. 21 | US9708266, 21)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)[C@@H]1CC[C@H](CC(O)=O)CC1)C#N |r,wU:35.37,38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;.05,-2.34,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,;1.38,-3.11,;2.72,-3.88,)| Show InChI InChI=1S/C34H32F7N3O3/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)43-28(17-42)30(26)44(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20H,5-8,12H2,1-4H3,(H,45,46)/t19-,20+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.20E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261494
(US10011568, Ex. No. 18 | US9708266, 18)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(C)nc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;1.33,-3.08,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-17-28(21-8-6-20(7-9-21)13-29(44)45)42-19(2)30(27)43(5)31(46)32(3,4)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h10-12,14-17,20-21H,6-9,13H2,1-5H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.90E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261496
(US10011568, Ex. No. 20 | US9708266, 20)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@H](CC(O)=O)CC1)C#N |r,wU:35.37,wD:38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;.05,-2.34,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-6.67,-3.08,;-5.33,-2.31,;1.38,-3.11,;2.72,-3.88,)| Show InChI InChI=1S/C34H32F7N3O3/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)43-28(17-42)30(26)44(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20H,5-8,12H2,1-4H3,(H,45,46)/t19-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 5.50E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261485
(US10011568, Ex. No. 8 | US9708266, 8)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1)C#N |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;.05,-2.34,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,;1.38,-3.11,;2.72,-3.88,)| Show InChI InChI=1S/C34H32F7N3O3/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)43-28(17-42)30(26)44(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20H,5-8,12H2,1-4H3,(H,45,46) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6.10E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261483
(US10011568, Ex. No. 6 | US9708266, 6)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(O)(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-6.67,-6.16,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O4/c1-18-11-23(34)5-6-24(18)25-15-26(19-7-9-31(46,10-8-19)16-28(43)44)41-17-27(25)42(4)29(45)30(2,3)20-12-21(32(35,36)37)14-22(13-20)33(38,39)40/h5-6,11-15,17,19,46H,7-10,16H2,1-4H3,(H,43,44) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6.10E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261479
(US10011568, Ex. No. 2 | US9708266, 2)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CCC(O)=O)CC1 |(2,1.93,;2,.38,;3.33,-.38,;3.33,-1.93,;4.67,.38,;3.9,1.72,;5.44,1.72,;6,-.38,;6,-1.93,;7.34,-2.69,;8.67,-1.93,;8.67,-.38,;7.34,.38,;10,.38,;11.34,-.38,;10,1.93,;11.34,1.15,;7.34,-4.23,;8.67,-5,;6,-5,;7.34,-5.78,;.67,-.38,;.67,-1.93,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-.67,.38,;-.67,1.93,;.67,2.69,;.67,4.23,;-.67,5,;-.67,6.54,;-2,4.23,;-2,2.69,;-3.33,1.93,;-3.33,-2.69,;-4.67,-1.93,;-6,-2.69,;-6,-4.23,;-7.34,-5,;-8.67,-4.23,;-10,-5,;-11.34,-4.23,;-10,-6.54,;-4.67,-5,;-3.33,-4.23,)| Show InChI InChI=1S/C34H35F7N2O3/c1-19-13-25(35)10-11-26(19)27-17-28(21-8-5-20(6-9-21)7-12-30(44)45)42-18-29(27)43(4)31(46)32(2,3)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h10-11,13-18,20-21H,5-9,12H2,1-4H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6.80E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261486
(US10011568, Ex. No. 9 | US9708266, 9)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)C1CCC(CC(O)=O)CC1 |(1.33,2.31,;1.33,.77,;2.67,,;2.67,-1.54,;4,.77,;3.23,2.1,;4.77,2.1,;5.33,,;5.33,-1.54,;6.67,-2.31,;8,-1.54,;8,,;6.67,.77,;9.34,.77,;10.67,,;9.34,2.31,;10.67,1.54,;6.67,-3.85,;8,-4.62,;5.33,-4.62,;6.67,-5.39,;;,-1.54,;-1.33,-2.31,;-2.67,-1.54,;-2.67,,;-1.33,.77,;-1.33,2.31,;,3.08,;,4.62,;-1.33,5.39,;-2.67,4.62,;-2.67,3.08,;-4,2.31,;-4,-2.31,;-5.33,-1.54,;-6.67,-2.31,;-6.67,-3.85,;-8,-4.62,;-9.34,-3.85,;-10.67,-4.62,;-9.34,-2.31,;-5.33,-4.62,;-4,-3.85,)| Show InChI InChI=1S/C33H34F6N2O3/c1-19-7-5-6-8-25(19)26-17-27(21-11-9-20(10-12-21)13-29(42)43)40-18-28(26)41(4)30(44)31(2,3)22-14-23(32(34,35)36)16-24(15-22)33(37,38)39/h5-8,14-18,20-21H,9-13H2,1-4H3,(H,42,43) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6.90E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261481
(US10011568, Ex. No. 4 | US9708266, 4)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1(C)CCCC(CC(O)=O)C1 Show InChI InChI=1S/C34H35F7N2O3/c1-19-11-24(35)8-9-25(19)26-16-28(32(4)10-6-7-20(17-32)12-29(44)45)42-18-27(26)43(5)30(46)31(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h8-9,11,13-16,18,20H,6-7,10,12,17H2,1-5H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 7.10E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261491
(US10011568, Ex. No. 14 | US9708266, 14)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@@H]1CC[C@H](CC(O)=O)CC1 |r,wU:35.37,38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O3/c1-18-11-24(34)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h9-11,13-17,19-20H,5-8,12H2,1-4H3,(H,43,44)/t19-,20+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 7.50E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261490
(US10011568, Ex. No. 13 | US9708266, 13)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:35.37,wD:38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-6.67,-3.08,;-5.33,-2.31,)| Show InChI InChI=1S/C33H33F7N2O3/c1-18-11-24(34)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h9-11,13-17,19-20H,5-8,12H2,1-4H3,(H,43,44)/t19-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 8.20E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261480
(US10011568, Ex. No. 3 | US9708266, 3)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCCC(CC(O)=O)C1 Show InChI InChI=1S/C33H33F7N2O3/c1-18-10-24(34)8-9-25(18)26-16-27(20-7-5-6-19(11-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h8-10,13-17,19-20H,5-7,11-12H2,1-4H3,(H,43,44) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 9.40E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261487
(US10011568, Ex. No. 10 | US9708266, 10)Show SMILES CC(C1CCC(CC1)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccc(F)cc1C)C(O)=O |(-8,-6.54,;-8,-5,;-6.67,-4.24,;-6.67,-2.7,;-5.33,-1.93,;-4,-2.7,;-4,-4.24,;-5.33,-5.01,;-2.67,-1.93,;-2.67,-.39,;-1.33,.38,;,-.39,;,-1.93,;-1.33,-2.7,;1.33,.38,;1.33,1.92,;2.67,-.39,;2.67,-1.93,;4,.38,;3.23,1.72,;4.77,1.72,;5.33,-.39,;5.33,-1.93,;6.67,-2.7,;8,-1.93,;8,-.39,;6.67,.38,;9.34,.38,;10.67,-.39,;9.34,1.92,;10.67,1.15,;6.67,-4.24,;8,-5.01,;5.33,-5.01,;6.67,-5.78,;-1.33,1.92,;,2.69,;,4.23,;-1.33,5,;-1.33,6.54,;-2.67,4.23,;-2.67,2.69,;-4,1.92,;-9.34,-4.23,;-10.67,-5,;-9.34,-2.69,)| Show InChI InChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-16-28(21-8-6-20(7-9-21)19(2)30(44)45)42-17-29(27)43(5)31(46)32(3,4)22-13-23(33(36,37)38)15-24(14-22)34(39,40)41/h10-17,19-21H,6-9H2,1-5H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261484
(US10011568, Ex. No. 7 | US9708266, 7)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC2(CC2C(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-6.67,-6.16,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C34H33F7N2O3/c1-18-11-23(35)5-6-24(18)25-15-27(19-7-9-32(10-8-19)16-26(32)29(44)45)42-17-28(25)43(4)30(46)31(2,3)20-12-21(33(36,37)38)14-22(13-20)34(39,40)41/h5-6,11-15,17,19,26H,7-10,16H2,1-4H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261478
(US10011568, Ex. No. 1 | US9708266, 1)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC1)C(O)=O |(.67,1.92,;.67,.38,;2,-.39,;2,-1.93,;3.33,.38,;2.56,1.72,;4.1,1.72,;4.67,-.39,;4.67,-1.93,;6,-2.7,;7.34,-1.93,;7.34,-.39,;6,.38,;8.67,.38,;10,-.39,;8.67,1.92,;10,1.15,;6,-4.24,;7.34,-5.01,;4.67,-5.01,;6,-5.78,;-.67,-.39,;-.67,-1.93,;-2,-2.7,;-3.33,-1.93,;-3.33,-.39,;-2,.38,;-2,1.92,;-.67,2.69,;-.67,4.23,;-2,5,;-2,6.54,;-3.33,4.23,;-3.33,2.69,;-4.67,1.92,;-4.67,-2.7,;-6,-1.93,;-7.34,-2.7,;-7.34,-4.23,;-6,-5,;-4.67,-4.23,;-8.67,-5.01,;-10,-4.24,;-8.67,-6.54,)| Show InChI InChI=1S/C32H31F7N2O3/c1-17-11-23(33)9-10-24(17)25-15-26(18-5-7-19(8-6-18)28(42)43)40-16-27(25)41(4)29(44)30(2,3)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h9-16,18-19H,5-8H2,1-4H3,(H,42,43) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.30E+4 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261482
(US10011568, Ex. No. 5 | US9708266, 5)Show SMILES CN(C(=O)C(C)(CO)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;6.31,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O4/c1-18-10-24(34)8-9-25(18)26-15-27(20-6-4-19(5-7-20)11-29(44)45)41-16-28(26)42(3)30(46)31(2,17-43)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40/h8-10,12-16,19-20,43H,4-7,11,17H2,1-3H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.30E+4 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
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