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Compile Data Set for Download or QSAR

Found 3599 hits with Last Name = 'cohen' and Initial = 'c'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642632
PNG
(US20230416245, Compound 70)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@@]2([C@@H](O)[C@H]1O)C(=O)NC)C#N |r|
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0.133n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642621
PNG
(US20230416245, Compound 59)
Show SMILES CCNc1cc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC |r|
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0.230n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521576
PNG
(CHEMBL4462278)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cc[nH]n1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22F4N6O3S/c23-15-10-14-17(32-7-3-13(22(24,25)26)9-18(32)16-1-6-29-30-16)4-8-35-19(14)11-20(15)36(33,34)31-21-2-5-27-12-28-21/h1-2,5-6,10-13,17-18H,3-4,7-9H2,(H,29,30)(H,27,28,31)/t13-,17-,18+/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642624
PNG
(US20230416245, Compound 62)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(Cl)ccc3OCc3cc(C)no3)cc(Cl)nc12 |r|
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0.330n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521582
PNG
(CHEMBL4543884)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cn[nH]c1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22F4N6O3S/c23-16-8-15-17(32-5-2-14(22(24,25)26)7-18(32)13-10-29-30-11-13)3-6-35-19(15)9-20(16)36(33,34)31-21-1-4-27-12-28-21/h1,4,8-12,14,17-18H,2-3,5-7H2,(H,29,30)(H,27,28,31)/t14-,17-,18+/m0/s1
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0.510n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50466967
PNG
(CHEMBL4282994)
Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccncn1)C(F)(F)F |r|
Show InChI InChI=1S/C25H23F5N4O3S/c26-17-3-1-15(2-4-17)21-11-16(25(28,29)30)6-9-34(21)20-7-10-37-22-13-23(19(27)12-18(20)22)38(35,36)33-24-5-8-31-14-32-24/h1-5,8,12-14,16,20-21H,6-7,9-11H2,(H,31,32,33)/t16-,20-,21+/m0/s1
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0.530n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642626
PNG
(US20230416245, Compound 64)
Show SMILES CCCNc1cc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@@]2([C@@H](O)[C@H]1O)C(=O)NC |r|
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0.640n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521579
PNG
(CHEMBL4543422)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cccnc1)C(F)(F)F |r|
Show InChI InChI=1S/C24H23F4N5O3S/c25-18-11-17-19(33-8-4-16(24(26,27)28)10-20(33)15-2-1-6-29-13-15)5-9-36-21(17)12-22(18)37(34,35)32-23-3-7-30-14-31-23/h1-3,6-7,11-14,16,19-20H,4-5,8-10H2,(H,30,31,32)/t16-,19-,20+/m0/s1
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0.680n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642625
PNG
(US20230416245, Compound 63)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC3CC3)cc(Cl)nc12 |r|
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0.720n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521586
PNG
(CHEMBL4473871)
Show SMILES Cn1ccc(n1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccncn1)C(F)(F)F |r|
Show InChI InChI=1S/C23H24F4N6O3S/c1-32-7-4-17(30-32)19-10-14(23(25,26)27)3-8-33(19)18-5-9-36-20-12-21(16(24)11-15(18)20)37(34,35)31-22-2-6-28-13-29-22/h2,4,6-7,11-14,18-19H,3,5,8-10H2,1H3,(H,28,29,31)/t14-,18-,19+/m0/s1
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0.760n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521571
PNG
(CHEMBL4464990)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1ccccn1)C(F)(F)F |r|
Show InChI InChI=1S/C24H23F4N5O3S/c25-17-12-16-19(33-9-5-15(24(26,27)28)11-20(33)18-3-1-2-7-30-18)6-10-36-21(16)13-22(17)37(34,35)32-23-4-8-29-14-31-23/h1-4,7-8,12-15,19-20H,5-6,9-11H2,(H,29,31,32)/t15-,19-,20+/m0/s1
PDB

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0.790n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521573
PNG
(CHEMBL4519170)
Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1ncns1)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F4N4O3S2/c24-16-3-1-14(2-4-16)20-11-15(23(25,26)27)7-9-31(20)19-8-10-34-21-12-17(5-6-18(19)21)36(32,33)30-22-28-13-29-35-22/h1-6,12-13,15,19-20H,7-11H2,(H,28,29,30)/t15-,19-,20+/m0/s1
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0.850n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521569
PNG
(CHEMBL4446868)
Show SMILES Cn1nccc1[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccncn1)C(F)(F)F |r|
Show InChI InChI=1S/C23H24F4N6O3S/c1-32-18(2-7-30-32)19-10-14(23(25,26)27)4-8-33(19)17-5-9-36-20-12-21(16(24)11-15(17)20)37(34,35)31-22-3-6-28-13-29-22/h2-3,6-7,11-14,17,19H,4-5,8-10H2,1H3,(H,28,29,31)/t14-,17-,19+/m0/s1
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0.930n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521568
PNG
(CHEMBL4444408)
Show SMILES FC(F)(F)[C@H]1CCN([C@H]2CCOc3cc(ccc23)S(=O)(=O)Nc2ncns2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C23H23F3N4O3S2/c24-23(25,26)16-8-10-30(20(12-16)15-4-2-1-3-5-15)19-9-11-33-21-13-17(6-7-18(19)21)35(31,32)29-22-27-14-28-34-22/h1-7,13-14,16,19-20H,8-12H2,(H,27,28,29)/t16-,19-,20+/m0/s1
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0.970n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521577
PNG
(CHEMBL4530176)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cnco1)C(F)(F)F |r|
Show InChI InChI=1S/C22H21F4N5O4S/c23-15-8-14-16(31-5-2-13(22(24,25)26)7-17(31)19-10-28-12-35-19)3-6-34-18(14)9-20(15)36(32,33)30-21-1-4-27-11-29-21/h1,4,8-13,16-17H,2-3,5-7H2,(H,27,29,30)/t13-,16-,17+/m0/s1
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521585
PNG
(CHEMBL4557850)
Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccon1)C(F)(F)F |r|
Show InChI InChI=1S/C24H22F5N3O4S/c25-16-3-1-14(2-4-16)20-11-15(24(27,28)29)5-8-32(20)19-6-9-35-21-13-22(18(26)12-17(19)21)37(33,34)31-23-7-10-36-30-23/h1-4,7,10,12-13,15,19-20H,5-6,8-9,11H2,(H,30,31)/t15-,19-,20+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642618
PNG
(US20230416245, Compound 45)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cc(F)ccc3F)cc(Cl)nc12 |r|
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1.30n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521580
PNG
(CHEMBL4474681)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1ccncn1)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F4N6O3S/c24-16-10-15-18(33-7-3-14(23(25,26)27)9-19(33)17-1-5-28-12-30-17)4-8-36-20(15)11-21(16)37(34,35)32-22-2-6-29-13-31-22/h1-2,5-6,10-14,18-19H,3-4,7-9H2,(H,29,31,32)/t14-,18-,19+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642635
PNG
(US20230416245, Compound 83)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC(C)C)cc(Cl)nc12 |r|
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1.62n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642631
PNG
(US20230416245, Compound 69)
Show SMILES CCNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC)cc(nc12)C#N |r|
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1.68n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642620
PNG
(US20230416245, Compound 35)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCC(F)F)nc(Cl)nc12 |r|
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1.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521578
PNG
(CHEMBL4444085)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1ccncc1)C(F)(F)F |r|
Show InChI InChI=1S/C24H23F4N5O3S/c25-18-12-17-19(33-9-4-16(24(26,27)28)11-20(33)15-1-6-29-7-2-15)5-10-36-21(17)13-22(18)37(34,35)32-23-3-8-30-14-31-23/h1-3,6-8,12-14,16,19-20H,4-5,9-11H2,(H,30,31,32)/t16-,19-,20+/m0/s1
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PubMed
1.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642615
PNG
(US20230416245, Compound 40)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCC(F)F)cc(Cl)nc12 |r|
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2n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642636
PNG
(US20230416245, Compound 90)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N)cc(Cl)nc12 |r|
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2.42n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642639
PNG
(US20230416245, Compound 93)
Show SMILES CCNc1c(C#N)c(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O |r|
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2.59n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521587
PNG
(CHEMBL4569507)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1ccnnc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F4N6O3S/c24-17-10-16-18(33-7-3-15(23(25,26)27)9-19(33)14-1-6-30-31-12-14)4-8-36-20(16)11-21(17)37(34,35)32-22-2-5-28-13-29-22/h1-2,5-6,10-13,15,18-19H,3-4,7-9H2,(H,28,29,32)/t15-,18-,19+/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521575
PNG
(CHEMBL4450910)
Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1cccnn1)C(F)(F)F |r|
Show InChI InChI=1S/C25H23F5N4O3S/c26-17-5-3-15(4-6-17)21-12-16(25(28,29)30)7-10-34(21)20-8-11-37-22-14-23(19(27)13-18(20)22)38(35,36)33-24-2-1-9-31-32-24/h1-6,9,13-14,16,20-21H,7-8,10-12H2,(H,32,33)/t16-,20-,21+/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642627
PNG
(US20230416245, Compound 65)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC3CCC3)cc(Cl)nc12 |r|
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3.49n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521574
PNG
(CHEMBL4455517)
Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccc(F)cn1)C(F)(F)F |r|
Show InChI InChI=1S/C26H23F6N3O3S/c27-17-3-1-15(2-4-17)22-11-16(26(30,31)32)7-9-35(22)21-8-10-38-23-13-24(20(29)12-19(21)23)39(36,37)34-25-6-5-18(28)14-33-25/h1-6,12-14,16,21-22H,7-11H2,(H,33,34)/t16-,21-,22+/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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4.60n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 407-20 (2003)


Article DOI: 10.1124/jpet.103.049262
BindingDB Entry DOI: 10.7270/Q2GM85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642630
PNG
(US20230416245, Compound 68)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cc(Cl)ccc3Cl)cc(Cl)nc12 |r|
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4.75n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642634
PNG
(US20230416245, Compound 82)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC(F)F)cc(Cl)nc12 |r|
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4.77n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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4.80n/an/an/an/an/an/an/an/a



Sanofi Synthelabo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 753-68 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6Q34
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642637
PNG
(US20230416245, Compound 91)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCO)cc(Cl)nc12 |r|
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5.10n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Rattus norvegicus (Rat))
BDBM85806
PNG
(6-FLUOR-2-FENYL-9-METHYL-4-(PYRROLIDINE-1-CARBONYL...)
Show SMILES Cn1c2ccc(F)cc2c2c(cn(-c3ccccc3)c(=O)c12)C(=O)N1CCCC1
Show InChI InChI=1S/C23H20FN3O2/c1-25-19-10-9-15(24)13-17(19)20-18(22(28)26-11-5-6-12-26)14-27(23(29)21(20)25)16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3
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6.80n/an/an/an/an/an/an/an/a



Sanofi Synthelabo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 753-68 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6Q34
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642623
PNG
(US20230416245, Compound 61)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCC(F)F)c(F)c(Cl)nc12 |r|
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7.15n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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7.80n/an/an/an/an/an/an/an/a



Sanofi Synthelabo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 753-68 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6Q34
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-5


(RAT)
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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9.80n/an/an/an/an/an/an/an/a



Sanofi Synthelabo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 753-68 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6Q34
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM85806
PNG
(6-FLUOR-2-FENYL-9-METHYL-4-(PYRROLIDINE-1-CARBONYL...)
Show SMILES Cn1c2ccc(F)cc2c2c(cn(-c3ccccc3)c(=O)c12)C(=O)N1CCCC1
Show InChI InChI=1S/C23H20FN3O2/c1-25-19-10-9-15(24)13-17(19)20-18(22(28)26-11-5-6-12-26)14-27(23(29)21(20)25)16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3
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12.3n/an/an/an/an/an/an/an/a



Sanofi Synthelabo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 753-68 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6Q34
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(RAT)
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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13.4n/an/an/an/an/an/an/an/a



Sanofi Synthelabo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 753-68 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6Q34
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-3


(RAT)
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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13.9n/an/an/an/an/an/an/an/a



Sanofi Synthelabo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 753-68 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6Q34
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Homo sapiens (Human))
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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14n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 407-20 (2003)


Article DOI: 10.1124/jpet.103.049262
BindingDB Entry DOI: 10.7270/Q2GM85WX
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Rattus norvegicus (Rat))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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14n/an/an/an/an/an/an/an/a



Sanofi Synthelabo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 753-68 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6Q34
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50087645
PNG
(4-{2-[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piper...)
Show SMILES CCOC(=O)c1ccc(CCOC(=O)N[C@H](CC2CCN(CC2)C(N)=N)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)cc1
Show InChI InChI=1S/C29H45N9O7/c1-2-44-26(42)20-7-5-18(6-8-20)11-15-45-29(43)36-22(16-19-9-13-37(14-10-19)27(30)31)24(40)34-17-23(39)35-21-4-3-12-38(25(21)41)28(32)33/h5-8,19,21-22,25,41H,2-4,9-17H2,1H3,(H3,30,31)(H3,32,33)(H,34,40)(H,35,39)(H,36,43)/t21-,22+,25?/m0/s1
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16n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor X


Bioorg Med Chem Lett 10: 745-9 (2000)


BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087641
PNG
(3-{[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperid...)
Show SMILES NC(=N)N1CCC(C[C@@H](NS(=O)(=O)Cc2cccc(c2)C(O)=O)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)CC1
Show InChI InChI=1S/C25H39N9O7S/c26-24(27)33-9-6-15(7-10-33)12-19(32-42(40,41)14-16-3-1-4-17(11-16)23(38)39)21(36)30-13-20(35)31-18-5-2-8-34(22(18)37)25(28)29/h1,3-4,11,15,18-19,22,32,37H,2,5-10,12-14H2,(H3,26,27)(H3,28,29)(H,30,36)(H,31,35)(H,38,39)/t18-,19+,22?/m0/s1
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16n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of human trypsin.


Bioorg Med Chem Lett 10: 745-9 (2000)


BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Rattus norvegicus (Rat))
BDBM85806
PNG
(6-FLUOR-2-FENYL-9-METHYL-4-(PYRROLIDINE-1-CARBONYL...)
Show SMILES Cn1c2ccc(F)cc2c2c(cn(-c3ccccc3)c(=O)c12)C(=O)N1CCCC1
Show InChI InChI=1S/C23H20FN3O2/c1-25-19-10-9-15(24)13-17(19)20-18(22(28)26-11-5-6-12-26)14-27(23(29)21(20)25)16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3
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17n/an/an/an/an/an/an/an/a



Sanofi Synthelabo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 753-68 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6Q34
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50521581
PNG
(CHEMBL4462340)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cnccn1)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F4N6O3S/c24-16-10-15-18(33-7-2-14(23(25,26)27)9-19(33)17-12-28-5-6-30-17)3-8-36-20(15)11-21(16)37(34,35)32-22-1-4-29-13-31-22/h1,4-6,10-14,18-19H,2-3,7-9H2,(H,29,31,32)/t14-,18-,19+/m0/s1
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18n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...


J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM642619
PNG
(US20230416245, Compound 46)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C#CC1CC1 |r|
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21.3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087647
PNG
(CHEMBL162277 | [(R)-1-{[((S)-1-Carbamimidoyl-2-hyd...)
Show SMILES COC(=O)N[C@H](CC1CCN(CC1)C(N)=N)C(=O)NCC(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C19H35N9O5/c1-33-19(32)26-13(9-11-4-7-27(8-5-11)17(20)21)15(30)24-10-14(29)25-12-3-2-6-28(16(12)31)18(22)23/h11-13,16,31H,2-10H2,1H3,(H3,20,21)(H3,22,23)(H,24,30)(H,25,29)(H,26,32)/t12-,13+,16?/m0/s1
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23n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor X


Bioorg Med Chem Lett 10: 745-9 (2000)


BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087639
PNG
((R)-N-[((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-...)
Show SMILES NC(=N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2-n2cnnn2)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)CC1
Show InChI InChI=1S/C25H39N13O5S/c26-24(27)36-10-7-16(8-11-36)12-19(22(40)30-13-21(39)32-18-5-3-9-37(23(18)41)25(28)29)33-44(42,43)14-17-4-1-2-6-20(17)38-15-31-34-35-38/h1-2,4,6,15-16,18-19,23,33,41H,3,5,7-14H2,(H3,26,27)(H3,28,29)(H,30,40)(H,32,39)/t18-,19+,23?/m0/s1
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23n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Concentration of the compound required for classical fast inhibition of cleavage of the chromogenic substrate by human enzyme Coagulation factor X in...


Bioorg Med Chem Lett 10: 745-9 (2000)


BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
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