Compile Data Set for Download or QSAR

Found 1434 hits with Last Name = 'degoey' and Initial = 'da'   

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
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM356652 (US10213433, Compound 34 | US11369599, Compound 34 ...) Show SMILES CO[C@H]1CC[C@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |wU:5.5,wD:2.1,t:48,(-3.85,-16.17,;-2.52,-15.4,;-2.52,-13.86,;-1.18,-13.09,;-1.18,-11.55,;-2.52,-10.78,;-2.52,-9.24,;-1.18,-8.47,;-1.18,-6.93,;-2.52,-6.16,;-2.52,-4.62,;-1.18,-3.85,;.15,-4.62,;.15,-6.16,;1.48,-6.93,;2.82,-6.16,;1.48,-8.47,;-1.18,-2.31,;-2.72,-2.31,;.36,-2.31,;-1.18,-.77,;-2.52,,;-3.85,-.77,;-2.52,1.54,;-3.85,2.31,;-3.85,3.85,;-2.52,4.62,;-1.18,3.85,;-1.18,2.31,;.15,1.54,;1.48,2.31,;1.48,3.85,;2.82,4.62,;4.15,3.85,;5.61,4.33,;6.52,3.08,;5.61,1.83,;4.15,2.31,;2.82,1.54,;-2.52,6.16,;-3.85,6.93,;-3.85,8.47,;-2.52,9.24,;-2.52,10.78,;-1.18,11.55,;-1.18,13.09,;.15,13.86,;1.48,13.09,;2.25,14.42,;3.02,13.09,;1.48,11.55,;.15,10.78,;-2.52,13.86,;-3.85,13.09,;-5.19,13.86,;-5.19,15.4,;-6.52,16.17,;-3.85,16.17,;-2.52,15.4,;-1.18,8.47,;-1.18,6.93,;-3.85,-11.55,;-3.85,-13.09,)| Show InChI InChI=1S/C47H54ClN7O7S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)30-53-20-22-54(23-21-53)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)51-29-38)46(56)52-63(59,60)39-13-15-42(43(26-39)55(57)58)50-28-31-4-11-37(61-3)12-5-31/h6-10,13-15,17,19,24-26,29,31,37,50H,4-5,11-12,16,18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-,37-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of Bcl2 (unknown origin)				J Med Chem 61: 2636-2651 (2018) Article DOI: 10.1021/acs.jmedchem.7b00717 BindingDB Entry DOI: 10.7270/Q2ZK5K94
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50162774 (ABT-199 | US11420968, Example ABT-199 | Venetoclax) Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of Bcl2 (unknown origin)				J Med Chem 61: 2636-2651 (2018) Article DOI: 10.1021/acs.jmedchem.7b00717 BindingDB Entry DOI: 10.7270/Q2ZK5K94
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50270877 ((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...) Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of Bcl2 (unknown origin)				J Med Chem 61: 2636-2651 (2018) Article DOI: 10.1021/acs.jmedchem.7b00717 BindingDB Entry DOI: 10.7270/Q2ZK5K94
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50270877 ((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...) Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of Bcl-xL (unknown origin)				J Med Chem 61: 2636-2651 (2018) Article DOI: 10.1021/acs.jmedchem.7b00717 BindingDB Entry DOI: 10.7270/Q2ZK5K94
					More data for this Ligand-Target Pair				3D Structure (crystal)
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM21447 (4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...) Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r| Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of Bcl2 (unknown origin)				J Med Chem 61: 2636-2651 (2018) Article DOI: 10.1021/acs.jmedchem.7b00717 BindingDB Entry DOI: 10.7270/Q2ZK5K94
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM21447 (4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...) Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r| Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of Bcl-xL (unknown origin)				J Med Chem 61: 2636-2651 (2018) Article DOI: 10.1021/acs.jmedchem.7b00717 BindingDB Entry DOI: 10.7270/Q2ZK5K94
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM356652 (US10213433, Compound 34 | US11369599, Compound 34 ...) Show SMILES CO[C@H]1CC[C@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |wU:5.5,wD:2.1,t:48,(-3.85,-16.17,;-2.52,-15.4,;-2.52,-13.86,;-1.18,-13.09,;-1.18,-11.55,;-2.52,-10.78,;-2.52,-9.24,;-1.18,-8.47,;-1.18,-6.93,;-2.52,-6.16,;-2.52,-4.62,;-1.18,-3.85,;.15,-4.62,;.15,-6.16,;1.48,-6.93,;2.82,-6.16,;1.48,-8.47,;-1.18,-2.31,;-2.72,-2.31,;.36,-2.31,;-1.18,-.77,;-2.52,,;-3.85,-.77,;-2.52,1.54,;-3.85,2.31,;-3.85,3.85,;-2.52,4.62,;-1.18,3.85,;-1.18,2.31,;.15,1.54,;1.48,2.31,;1.48,3.85,;2.82,4.62,;4.15,3.85,;5.61,4.33,;6.52,3.08,;5.61,1.83,;4.15,2.31,;2.82,1.54,;-2.52,6.16,;-3.85,6.93,;-3.85,8.47,;-2.52,9.24,;-2.52,10.78,;-1.18,11.55,;-1.18,13.09,;.15,13.86,;1.48,13.09,;2.25,14.42,;3.02,13.09,;1.48,11.55,;.15,10.78,;-2.52,13.86,;-3.85,13.09,;-5.19,13.86,;-5.19,15.4,;-6.52,16.17,;-3.85,16.17,;-2.52,15.4,;-1.18,8.47,;-1.18,6.93,;-3.85,-11.55,;-3.85,-13.09,)| Show InChI InChI=1S/C47H54ClN7O7S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)30-53-20-22-54(23-21-53)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)51-29-38)46(56)52-63(59,60)39-13-15-42(43(26-39)55(57)58)50-28-31-4-11-37(61-3)12-5-31/h6-10,13-15,17,19,24-26,29,31,37,50H,4-5,11-12,16,18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-,37-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of Bcl-xL (unknown origin)				J Med Chem 61: 2636-2651 (2018) Article DOI: 10.1021/acs.jmedchem.7b00717 BindingDB Entry DOI: 10.7270/Q2ZK5K94
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50267297 (CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...) Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50162774 (ABT-199 | US11420968, Example ABT-199 | Venetoclax) Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of Bcl-xL (unknown origin)				J Med Chem 61: 2636-2651 (2018) Article DOI: 10.1021/acs.jmedchem.7b00717 BindingDB Entry DOI: 10.7270/Q2ZK5K94
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50267295 (CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	66	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50267295 (CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of cathepsin D (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50267297 (CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...) Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of renin (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50267297 (CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...) Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of cathepsin D (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50267295 (CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of renin (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186331 (US9163017, 5) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)ncnc2n1 |r| Show InChI InChI=1S/C43H39N7O3S/c1-28(2)36-22-21-35-40(48-36)45-27-46-41(35)49-37-25-30(14-23-39(37)54-34-19-15-32(44)16-20-34)11-10-29-12-17-33(18-13-29)47-42(51)38-9-6-24-50(38)43(52)53-26-31-7-4-3-5-8-31/h3-5,7-8,12-23,25,27-28,38H,6,9,24,26,44H2,1-2H3,(H,47,51)(H,45,46,48,49)/t38-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186342 (US9163017, 16) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C(=O)Nc3cccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)c3)ncnc2n1 |r| Show InChI InChI=1S/C42H40N8O4S/c1-26(2)34-19-18-33-38(48-34)44-25-45-39(33)49-35-22-28(13-20-37(35)55-32-16-14-29(43)15-17-32)40(51)46-30-10-6-11-31(23-30)47-41(52)36-12-7-21-50(36)42(53)54-24-27-8-4-3-5-9-27/h3-6,8-11,13-20,22-23,25-26,36H,7,12,21,24,43H2,1-2H3,(H,46,51)(H,47,52)(H,44,45,48,49)/t36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186339 (US9163017, 13) Show SMILES COc1ccc(Sc2ccc(cc2Nc2ncnc3nc(ccc23)C(C)C)C#Cc2ccc(cc2)-c2c[nH]c(n2)[C@@H]2CCCN2C(=O)[C@H](N(C)C)c2ccccc2)cc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186338 (US9163017, 12) Show SMILES COc1ccc(Sc2ccc(cc2Nc2ncnc3nc(ccc23)C(C)C)C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1 |r| Show InChI InChI=1S/C44H40N6O4S/c1-29(2)37-23-22-36-41(48-37)45-28-46-42(36)49-38-26-31(15-24-40(38)55-35-20-18-34(53-3)19-21-35)12-11-30-13-16-33(17-14-30)47-43(51)39-10-7-25-50(39)44(52)54-27-32-8-5-4-6-9-32/h4-6,8-9,13-24,26,28-29,39H,7,10,25,27H2,1-3H3,(H,47,51)(H,45,46,48,49)/t39-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186337 (US9163017, 11) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)C#Cc1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(ccc23)C(C)C)c1 |r| Show InChI InChI=1S/C42H44N8O4S/c1-25(2)33-20-19-32-38(47-33)44-24-45-39(32)48-34-23-28(12-21-36(34)55-31-17-13-29(43)14-18-31)9-8-27-10-15-30(16-11-27)46-40(51)35-7-6-22-50(35)41(52)37(26(3)4)49-42(53)54-5/h10-21,23-26,35,37H,6-7,22,43H2,1-5H3,(H,46,51)(H,49,53)(H,44,45,47,48)/t35-,37-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186336 (US9163017, 10) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N(C)C)cc3)ncnc2n1 |r| Show InChI InChI=1S/C46H46N8O2S/c1-30(2)38-24-23-37-43(51-38)48-29-49-44(37)52-39-27-33(16-25-42(39)57-36-21-17-34(47)18-22-36)13-12-31-14-19-35(20-15-31)50-45(55)40-11-8-26-54(40)46(56)41(53(3)4)28-32-9-6-5-7-10-32/h5-7,9-10,14-25,27,29-30,40-41H,8,11,26,28,47H2,1-4H3,(H,50,55)(H,48,49,51,52)/t40-,41+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186335 (US9163017, 9) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C#Cc3ccc(cc3)-c3c[nH]c(n3)[C@@H]3CCCN3C(=O)[C@H](N(C)C)c3ccccc3)ncnc2n1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186334 (US9163017, 8) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)-c3ccc(cc3)-c3ccc(cc3)-c3c[nH]c(n3)[C@@H]3CCCN3C(=O)[C@H](N(C)C)c3ccccc3)ncnc2n1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186333 (US9163017, 7) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](N(C)C)c4ccccc4)cc3)ncnc2n1 |r| Show InChI InChI=1S/C45H44N8O2S/c1-29(2)37-24-23-36-42(50-37)47-28-48-43(36)51-38-27-31(16-25-40(38)56-35-21-17-33(46)18-22-35)13-12-30-14-19-34(20-15-30)49-44(54)39-11-8-26-53(39)45(55)41(52(3)4)32-9-6-5-7-10-32/h5-7,9-10,14-25,27-29,39,41H,8,11,26,46H2,1-4H3,(H,49,54)(H,47,48,50,51)/t39-,41+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186332 (US9163017, 6) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)-c3ccc(cc3)-c3c[nH]c(n3)[C@@H]3CCCN3C(=O)[C@H](N(C)C)c3ccccc3)ncnc2n1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186343 (US9163017, 17) Show SMILES CC(C)c1ccc2c(Nc3cc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1 |r| Show InChI InChI=1S/C35H35N7O3S/c1-22(2)28-16-15-27-32(40-28)37-21-38-33(27)41-29-19-25(12-17-31(29)46-26-13-10-24(36)11-14-26)39-34(43)30-9-6-18-42(30)35(44)45-20-23-7-4-3-5-8-23/h3-5,7-8,10-17,19,21-22,30H,6,9,18,20,36H2,1-2H3,(H,39,43)(H,37,38,40,41)/t30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186324 (US9163017, 3) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C(=O)Nc3ccc(NC(=O)C4CCCN4C(=O)OCc4ccccc4)cc3)ncnc2n1 Show InChI InChI=1S/C42H40N8O4S/c1-26(2)34-20-19-33-38(48-34)44-25-45-39(33)49-35-23-28(10-21-37(35)55-32-17-11-29(43)12-18-32)40(51)46-30-13-15-31(16-14-30)47-41(52)36-9-6-22-50(36)42(53)54-24-27-7-4-3-5-8-27/h3-5,7-8,10-21,23,25-26,36H,6,9,22,24,43H2,1-2H3,(H,46,51)(H,47,52)(H,44,45,48,49)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186318 (US9163017, 2) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C(=O)Nc3ccc(cc3)-c3c[nH]c(n3)[C@@H]3CCCN3C(=O)[C@H](N(C)C)c3ccccc3)ncnc2n1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.05	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186329 (US9163017, 4) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C(=O)Nc3ccc(NC(=O)C4CCCN4)cc3)ncnc2n1 Show InChI InChI=1S/C34H34N8O2S/c1-20(2)27-15-14-26-31(41-27)37-19-38-32(26)42-29-18-21(5-16-30(29)45-25-12-6-22(35)7-13-25)33(43)39-23-8-10-24(11-9-23)40-34(44)28-4-3-17-36-28/h5-16,18-20,28,36H,3-4,17,35H2,1-2H3,(H,39,43)(H,40,44)(H,37,38,41,42)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186340 (US9163017, 14) Show SMILES COc1ccc(Sc2ccc(cc2Nc2ncnc3nc(ccc23)C(C)C)C#Cc2ccc(cc2)-c2c[nH]c(n2)[C@@H]2CCCN2C(=O)[C@@H]2CCCO2)cc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186341 (US9163017, 15) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)C#Cc1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(ccc23)C(C)C)c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM186305 (US9163017, 1) Show SMILES CC(C)c1ccc2c(Nc3cc(ccc3Sc3ccc(N)cc3)C(=O)Nc3ccc(cc3)-c3c[nH]c(n3)[C@@H]3CCCN3C(=O)Cc3ccccc3)ncnc2n1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
ABBVIE INC. US Patent					Assay Description The inhibitory effects of the compounds of the invention on HCV replication can be determined by measuring activity of the luciferase reporter gene. ...				US Patent US9163017 (2015) BindingDB Entry DOI: 10.7270/Q2F47MX7
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50017659 (2-(Dimethylamino)ethyl p-(butylamino)benzoate | 2-...) Show SMILES CCCCNc1ccc(cc1)C(=O)OCCN(C)C Show InChI InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 m...				J Med Chem 59: 3373-91 (2016) Article DOI: 10.1021/acs.jmedchem.6b00063 BindingDB Entry DOI: 10.7270/Q2C250GW
					More data for this Ligand-Target Pair
Sodium channel protein type 7 subunit alpha (Homo sapiens (Human))	BDBM50017659 (2-(Dimethylamino)ethyl p-(butylamino)benzoate | 2-...) Show SMILES CCCCNc1ccc(cc1)C(=O)OCCN(C)C Show InChI InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116743 BindingDB Entry DOI: 10.7270/Q2BP06V9
					More data for this Ligand-Target Pair
Sodium channel protein type 10 subunit alpha (Homo sapiens (Human))	BDBM344702 (US9783527, Example 5 | isobutyl 3-[1-(2-fluorophen...) Show SMILES CC(C)COC(=O)N1CCN(C1=O)c1cccc2n(ncc12)-c1ccccc1F Show InChI InChI=1S/C21H21FN4O3/c1-14(2)13-29-21(28)25-11-10-24(20(25)27)17-8-5-9-18-15(17)12-23-26(18)19-7-4-3-6-16(19)22/h3-9,12,14H,10-11,13H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	57.2	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.8 (Essen, Ann Arbor, Mich.) were quickly thawed and pl...				US Patent US9783527 (2017) BindingDB Entry DOI: 10.7270/Q2S184MV
					More data for this Ligand-Target Pair
Sodium channel protein type 7 subunit alpha (Homo sapiens (Human))	BDBM50600343 (CHEMBL5196338) Show SMILES O=c1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1CCN1CCCCC1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116743 BindingDB Entry DOI: 10.7270/Q2BP06V9
					More data for this Ligand-Target Pair
Sodium channel protein type 7 subunit alpha (Homo sapiens (Human))	BDBM50600348 (CHEMBL5178152) Show SMILES CN1CCN(CC1)C(=O)COc1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116743 BindingDB Entry DOI: 10.7270/Q2BP06V9
					More data for this Ligand-Target Pair
Sodium channel protein type 7 subunit alpha (Homo sapiens (Human))	BDBM50600347 (CHEMBL5208962) Show SMILES O=C(COc1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1)N1CCNCC1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116743 BindingDB Entry DOI: 10.7270/Q2BP06V9
					More data for this Ligand-Target Pair
Sodium channel protein type 8 subunit alpha (Homo sapiens (Human))	BDBM50600343 (CHEMBL5196338) Show SMILES O=c1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1CCN1CCCCC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116743 BindingDB Entry DOI: 10.7270/Q2BP06V9
					More data for this Ligand-Target Pair
Sodium channel protein type 7 subunit alpha (Homo sapiens (Human))	BDBM50600344 (CHEMBL5202508) Show SMILES N#Cc1ccc(Oc2ccc3nc(OCCN4CCCCC4)ccc3c2)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116743 BindingDB Entry DOI: 10.7270/Q2BP06V9
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50500962 (CHEMBL3798242) Show SMILES CC(Oc1nn(-c2ccccc2F)c2ccc(F)cc12)C(=O)N1CCOCC1 Show InChI InChI=1S/C20H19F2N3O3/c1-13(20(26)24-8-10-27-11-9-24)28-19-15-12-14(21)6-7-17(15)25(23-19)18-5-3-2-4-16(18)22/h2-7,12-13H,8-11H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 m...				J Med Chem 59: 3373-91 (2016) Article DOI: 10.1021/acs.jmedchem.6b00063 BindingDB Entry DOI: 10.7270/Q2C250GW
					More data for this Ligand-Target Pair
Sodium channel protein type 10 subunit alpha (Homo sapiens (Human))	BDBM250758 (US9452986, 62) Show SMILES C[C@@H]1CN(CCN1)C(=O)c1ccc2cc(Oc3ccc(nc3)C(F)(F)F)ccc2n1 Show InChI InChI=1S/C21H19F3N4O2/c1-13-12-28(9-8-25-13)20(29)18-5-2-14-10-15(3-6-17(14)27-18)30-16-4-7-19(26-11-16)21(22,23)24/h2-7,10-11,13,25H,8-9,12H2,1H3/t13-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	37
AbbVie Inc. US Patent					Assay Description Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.8 (Essen, Ann Arbor, Mich.) were quickly thawed and pl...				US Patent US9452986 (2016) BindingDB Entry DOI: 10.7270/Q2MS3RQS
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50355055 (CHEMBL1835487) Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccc(cc1)-c1cncc(F)c1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C |r| Show InChI InChI=1S/C39H52FN5O7/c1-38(2,3)32(44-36(49)51-7)34(47)42-29(18-24-12-10-9-11-13-24)21-31(46)30(43-35(48)33(39(4,5)6)45-37(50)52-8)19-25-14-16-26(17-15-25)27-20-28(40)23-41-22-27/h9-17,20,22-23,29-33,46H,18-19,21H2,1-8H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t29-,30-,31-,32+,33+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Med Chem 54: 7094-104 (2011) Article DOI: 10.1021/jm201109t BindingDB Entry DOI: 10.7270/Q2D50NCV
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM251142 (US9452986, 446) Show SMILES CCN(CC)C(=O)CNC(=O)c1ccc2cc(Oc3ccc(cn3)C(F)(F)F)ccc2n1 Show InChI InChI=1S/C22H21F3N4O3/c1-3-29(4-2)20(30)13-27-21(31)18-8-5-14-11-16(7-9-17(14)28-18)32-19-10-6-15(12-26-19)22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,27,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	166	n/a	n/a	n/a	n/a	n/a	37
AbbVie Inc. US Patent					Assay Description Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.7 were quickly thawed and plated at 25,000 cells/well ...				US Patent US9452986 (2016) BindingDB Entry DOI: 10.7270/Q2MS3RQS
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM344702 (US9783527, Example 5 | isobutyl 3-[1-(2-fluorophen...) Show SMILES CC(C)COC(=O)N1CCN(C1=O)c1cccc2n(ncc12)-c1ccccc1F Show InChI InChI=1S/C21H21FN4O3/c1-14(2)13-29-21(28)25-11-10-24(20(25)27)17-8-5-9-18-15(17)12-23-26(18)19-7-4-3-6-16(19)22/h3-9,12,14H,10-11,13H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	166	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.7 were quickly thawed and plated at 25,000 cells/well ...				US Patent US9783527 (2017) BindingDB Entry DOI: 10.7270/Q2S184MV
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50500957 (CHEMBL3798039) Show SMILES F[C@H]1CCN(C1)C(=O)CN1CCN(CC1=O)c1cccc2n(ncc12)-c1ccccc1F |r| Show InChI InChI=1S/C23H23F2N5O2/c24-16-8-9-28(13-16)23(32)15-29-11-10-27(14-22(29)31)19-6-3-7-20-17(19)12-26-30(20)21-5-2-1-4-18(21)25/h1-7,12,16H,8-11,13-15H2/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 m...				J Med Chem 59: 3373-91 (2016) Article DOI: 10.1021/acs.jmedchem.6b00063 BindingDB Entry DOI: 10.7270/Q2C250GW
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM250871 (US9452986, 175) Show SMILES FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)NCCN2CCCCC2)nc1 Show InChI InChI=1S/C23H23F3N4O2/c24-23(25,26)17-5-9-21(28-15-17)32-18-6-8-19-16(14-18)4-7-20(29-19)22(31)27-10-13-30-11-2-1-3-12-30/h4-9,14-15H,1-3,10-13H2,(H,27,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	206	n/a	n/a	n/a	n/a	n/a	37
AbbVie Inc. US Patent					Assay Description Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.7 were quickly thawed and plated at 25,000 cells/well ...				US Patent US9452986 (2016) BindingDB Entry DOI: 10.7270/Q2MS3RQS
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM344943 (1-[1-(2-fluorophenyl)-1H- | 1-[1-(2-fluorophenyl)-...) Show SMILES Cc1scnc1CN1CCN(C1=O)c1cccc2n(ncc12)-c1ccccc1F Show InChI InChI=1S/C21H18FN5OS/c1-14-17(23-13-29-14)12-25-9-10-26(21(25)28)18-7-4-8-19-15(18)11-24-27(19)20-6-3-2-5-16(20)22/h2-8,11,13H,9-10,12H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	207	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.7 were quickly thawed and plated at 25,000 cells/well ...				US Patent US9783527 (2017) BindingDB Entry DOI: 10.7270/Q2S184MV
					More data for this Ligand-Target Pair
Sodium channel protein type 10 subunit alpha (Homo sapiens (Human))	BDBM251208 (US9452986, 512) Show SMILES FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N[C@H]2CCNC(=O)C2)nc1 Show InChI InChI=1S/C21H17F3N4O3/c22-21(23,24)13-2-6-19(26-11-13)31-15-3-5-16-12(9-15)1-4-17(28-16)20(30)27-14-7-8-25-18(29)10-14/h1-6,9,11,14H,7-8,10H2,(H,25,29)(H,27,30)/t14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	213	n/a	n/a	n/a	n/a	n/a	37
AbbVie Inc. US Patent					Assay Description Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.8 (Essen, Ann Arbor, Mich.) were quickly thawed and pl...				US Patent US9452986 (2016) BindingDB Entry DOI: 10.7270/Q2MS3RQS
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM251010 (US9452986, 314) Show SMILES FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCC(C2)N2CCC2)nc1 Show InChI InChI=1S/C23H21F3N4O2/c24-23(25,26)16-3-7-21(27-13-16)32-18-4-6-19-15(12-18)2-5-20(28-19)22(31)30-11-8-17(14-30)29-9-1-10-29/h2-7,12-13,17H,1,8-11,14H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	218	n/a	n/a	n/a	n/a	n/a	37
AbbVie Inc. US Patent					Assay Description Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.7 were quickly thawed and plated at 25,000 cells/well ...				US Patent US9452986 (2016) BindingDB Entry DOI: 10.7270/Q2MS3RQS
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM250796 (US9452986, 100) Show SMILES O=C(NCCCN1CCCCC1)c1ccc2cc(Oc3ccc(cc3)C#N)ccc2n1 Show InChI InChI=1S/C25H26N4O2/c26-18-19-5-8-21(9-6-19)31-22-10-12-23-20(17-22)7-11-24(28-23)25(30)27-13-4-16-29-14-2-1-3-15-29/h5-12,17H,1-4,13-16H2,(H,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	221	n/a	n/a	n/a	n/a	n/a	37
AbbVie Inc. US Patent					Assay Description Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.7 were quickly thawed and plated at 25,000 cells/well ...				US Patent US9452986 (2016) BindingDB Entry DOI: 10.7270/Q2MS3RQS
					More data for this Ligand-Target Pair

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