Compile Data Set for Download or QSAR

Found 399 hits with Last Name = 'ivanov' and Initial = 'v'   

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
Genome polyprotein (Hepatitis C virus)	BDBM123407 (US8741926, 91) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C37H46N6O7S2/c1-21(2)28-20-51-34(40-28)27-17-31(26-13-14-30(49-4)22(3)32(26)39-27)50-24-16-29-33(44)41-37(35(45)42-52(47,48)25-11-12-25)18-23(37)10-8-6-5-7-9-15-38-36(46)43(29)19-24/h8,10,13-14,17,20-21,23-25,29H,5-7,9,11-12,15-16,18-19H2,1-4H3,(H,38,46)(H,41,44)(H,42,45)/b10-8-/t23-,24-,29+,37-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0500	-59.8	n/a	n/a	n/a	n/a	n/a	7.5	30
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US8741926 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XBC
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM123410 (US8741926, 82 | US8754106, 82 | US8754106, 91) Show SMILES COc1ccc2c(O[C@H]3C[C@@H]4[C@@H](C3)C(=O)N[C@@]3(C[C@H]3\C=C/CCCCCNC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:21| Show InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-36(41-30)29-18-32(26-13-14-31(49-4)22(3)33(26)40-29)50-24-16-27-28(17-24)35(45)42-38(37(46)43-52(47,48)25-11-12-25)19-23(38)10-8-6-5-7-9-15-39-34(27)44/h8,10,13-14,18,20-21,23-25,27-28H,5-7,9,11-12,15-17,19H2,1-4H3,(H,39,44)(H,42,45)(H,43,46)/b10-8-/t23-,24+,27-,28-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...				US Patent US8754106 (2014) BindingDB Entry DOI: 10.7270/Q2V40SWX
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM124106 (US8754106, 56) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C37H44ClN5O7S2/c1-20(2)28-19-51-34(40-28)27-17-30(24-12-13-29(49-4)31(38)32(24)39-27)50-22-15-25-26(16-22)35(45)43(3)14-8-6-5-7-9-21-18-37(21,41-33(25)44)36(46)42-52(47,48)23-10-11-23/h7,9,12-13,17,19-23,25-26H,5-6,8,10-11,14-16,18H2,1-4H3,(H,41,44)(H,42,46)/b9-7-/t21-,22-,25-,26-,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...				US Patent US8754106 (2014) BindingDB Entry DOI: 10.7270/Q2V40SWX
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM123411 (US8741926, 56) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/C3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C37H44ClN5O7S2/c1-20(2)28-19-51-34(40-28)27-17-30(24-12-13-29(49-4)31(38)32(24)39-27)50-22-15-25-26(16-22)35(45)43(3)14-8-6-5-7-9-21-18-37(21,41-33(25)44)36(46)42-52(47,48)23-10-11-23/h7,9,12-13,17,19-23,25-26H,5-6,8,10-11,14-16,18H2,1-4H3,(H,41,44)(H,42,46)/b9-7-/t21?,22-,25-,26-,37-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	-58.0	n/a	n/a	n/a	n/a	n/a	7.5	30
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US8741926 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XBC
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM123413 (US8741926, 94 | US8754106, 94) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C36H43ClN6O7S2/c1-20(2)26-19-51-33(40-26)25-16-29(24-12-13-28(49-3)30(37)31(24)39-25)50-22-15-27-32(44)41-36(34(45)42-52(47,48)23-10-11-23)17-21(36)9-7-5-4-6-8-14-38-35(46)43(27)18-22/h7,9,12-13,16,19-23,27H,4-6,8,10-11,14-15,17-18H2,1-3H3,(H,38,46)(H,41,44)(H,42,45)/b9-7-/t21-,22-,27+,36-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...				US Patent US8754106 (2014) BindingDB Entry DOI: 10.7270/Q2V40SWX
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM123413 (US8741926, 94 | US8754106, 94) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C36H43ClN6O7S2/c1-20(2)26-19-51-33(40-26)25-16-29(24-12-13-28(49-3)30(37)31(24)39-25)50-22-15-27-32(44)41-36(34(45)42-52(47,48)23-10-11-23)17-21(36)9-7-5-4-6-8-14-38-35(46)43(27)18-22/h7,9,12-13,16,19-23,27H,4-6,8,10-11,14-15,17-18H2,1-3H3,(H,38,46)(H,41,44)(H,42,45)/b9-7-/t21-,22-,27+,36-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	-58.0	n/a	n/a	n/a	n/a	n/a	7.5	30
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US8741926 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XBC
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM123415 (US8741926, 95 | US8754106, 95) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C37H45ClN6O7S2/c1-21(2)26-20-52-33(41-26)25-17-29(24-11-12-28(50-4)30(38)31(24)40-25)51-23-16-27-32(45)42-37(34(46)43-53(48,49)36(3)13-14-36)18-22(37)10-8-6-5-7-9-15-39-35(47)44(27)19-23/h8,10-12,17,20-23,27H,5-7,9,13-16,18-19H2,1-4H3,(H,39,47)(H,42,45)(H,43,46)/b10-8-/t22-,23-,27+,37-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...				US Patent US8754106 (2014) BindingDB Entry DOI: 10.7270/Q2V40SWX
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM123415 (US8741926, 95 | US8754106, 95) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C37H45ClN6O7S2/c1-21(2)26-20-52-33(41-26)25-17-29(24-11-12-28(50-4)30(38)31(24)40-25)51-23-16-27-32(45)42-37(34(46)43-53(48,49)36(3)13-14-36)18-22(37)10-8-6-5-7-9-15-39-35(47)44(27)19-23/h8,10-12,17,20-23,27H,5-7,9,13-16,18-19H2,1-4H3,(H,39,47)(H,42,45)(H,43,46)/b10-8-/t22-,23-,27+,37-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	-58.0	n/a	n/a	n/a	n/a	n/a	7.5	30
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US8741926 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XBC
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM123414 (US8741926, 48 | US8754106, 48) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C39H49N5O7S2/c1-22(2)30-21-52-35(41-30)29-19-32(26-12-13-31(50-6)23(3)33(26)40-29)51-25-17-27-28(18-25)36(46)44(5)16-10-8-7-9-11-24-20-39(24,42-34(27)45)37(47)43-53(48,49)38(4)14-15-38/h9,11-13,19,21-22,24-25,27-28H,7-8,10,14-18,20H2,1-6H3,(H,42,45)(H,43,47)/b11-9-/t24-,25-,27-,28-,39-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.25	-55.7	n/a	n/a	n/a	n/a	n/a	7.5	30
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US8741926 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XBC
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM123414 (US8741926, 48 | US8754106, 48) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C39H49N5O7S2/c1-22(2)30-21-52-35(41-30)29-19-32(26-12-13-31(50-6)23(3)33(26)40-29)51-25-17-27-28(18-25)36(46)44(5)16-10-8-7-9-11-24-20-39(24,42-34(27)45)37(47)43-53(48,49)38(4)14-15-38/h9,11-13,19,21-22,24-25,27-28H,7-8,10,14-18,20H2,1-6H3,(H,42,45)(H,43,47)/b11-9-/t24-,25-,27-,28-,39-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...				US Patent US8754106 (2014) BindingDB Entry DOI: 10.7270/Q2V40SWX
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM123412 (US8741926, 57 | US8754106, 57) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C38H46ClN5O7S2/c1-21(2)28-20-52-34(41-28)27-18-30(24-11-12-29(50-5)31(39)32(24)40-27)51-23-16-25-26(17-23)35(46)44(4)15-9-7-6-8-10-22-19-38(22,42-33(25)45)36(47)43-53(48,49)37(3)13-14-37/h8,10-12,18,20-23,25-26H,6-7,9,13-17,19H2,1-5H3,(H,42,45)(H,43,47)/b10-8-/t22-,23-,25-,26-,38-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.300	-55.3	n/a	n/a	n/a	n/a	n/a	7.5	30
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US8741926 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XBC
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM123412 (US8741926, 57 | US8754106, 57) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C38H46ClN5O7S2/c1-21(2)28-20-52-34(41-28)27-18-30(24-11-12-29(50-5)31(39)32(24)40-27)51-23-16-25-26(17-23)35(46)44(4)15-9-7-6-8-10-22-19-38(22,42-33(25)45)36(47)43-53(48,49)37(3)13-14-37/h8,10-12,18,20-23,25-26H,6-7,9,13-17,19H2,1-5H3,(H,42,45)(H,43,47)/b10-8-/t22-,23-,25-,26-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...				US Patent US8754106 (2014) BindingDB Entry DOI: 10.7270/Q2V40SWX
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50336504 ((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...				US Patent US8754106 (2014) BindingDB Entry DOI: 10.7270/Q2V40SWX
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50336504 ((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB US Patent	0.5	-54.0	n/a	n/a	n/a	n/a	n/a	7.5	30
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US8741926 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XBC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H3 receptor (Homo sapiens (Human))	BDBM50159110 (1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piper...) Show SMILES C(COc1ccc(CN2CCCCC2)cc1)CN1CCCCC1 Show InChI InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.575	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Binding affinity to human recombinant histamine H3 receptor				Bioorg Med Chem 20: 2889-96 (2012) Article DOI: 10.1016/j.bmc.2012.03.024 BindingDB Entry DOI: 10.7270/Q2JQ1258
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM21690 (1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...) Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.654	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Binding affinity to rat cerebral cortex histamine H3 receptor				Bioorg Med Chem 20: 2889-96 (2012) Article DOI: 10.1016/j.bmc.2012.03.024 BindingDB Entry DOI: 10.7270/Q2JQ1258
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM50159110 (1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piper...) Show SMILES C(COc1ccc(CN2CCCCC2)cc1)CN1CCCCC1 Show InChI InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Binding affinity to rat histamine H3 receptor				Bioorg Med Chem 20: 2889-96 (2012) Article DOI: 10.1016/j.bmc.2012.03.024 BindingDB Entry DOI: 10.7270/Q2JQ1258
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50035131 ((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...) Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Bari ALDO MORO Curated by ChEMBL					Assay Description Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum				Eur J Med Chem 69: 920-30 (2013) Article DOI: 10.1016/j.ejmech.2013.09.018 BindingDB Entry DOI: 10.7270/Q2K64KH7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585412 (CHEMBL5081030) Show SMILES NS(=O)(=O)c1ccc2N(Cc3cc(F)cc(F)c3)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
CX3C chemokine receptor 1 (Homo sapiens (Human))	BDBM50432452 (CHEMBL2349310) Show SMILES CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12 |r| Show InChI InChI=1S/C19H25N5OS2/c1-11(2)9-14(10-25)21-16-15-17(22-18(20)27-15)24-19(23-16)26-12(3)13-7-5-4-6-8-13/h4-8,11-12,14,25H,9-10H2,1-3H3,(H3,20,21,22,23,24)/t12-,14+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	3.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis				J Med Chem 56: 3177-90 (2013) Article DOI: 10.1021/jm3012273 BindingDB Entry DOI: 10.7270/Q2ST7R7X
					More data for this Ligand-Target Pair
CX3C chemokine receptor 1 (Homo sapiens (Human))	BDBM50432439 (CHEMBL2349322) Show SMILES CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2Br)nc2nc(N)sc12 |r| Show InChI InChI=1S/C18H22BrN5OS2/c1-10(2)7-12(8-25)21-15-14-16(22-17(20)27-14)24-18(23-15)26-9-11-5-3-4-6-13(11)19/h3-6,10,12,25H,7-9H2,1-2H3,(H3,20,21,22,23,24)/t12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis				J Med Chem 56: 3177-90 (2013) Article DOI: 10.1021/jm3012273 BindingDB Entry DOI: 10.7270/Q2ST7R7X
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50432427 (CHEMBL2349306) Show SMILES CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)[nH]c2nc(=O)sc12 |r| Show InChI InChI=1S/C18H20F2N4O2S2/c1-9(2)6-11(7-25)21-15-14-16(24-18(26)28-14)23-17(22-15)27-8-10-4-3-5-12(19)13(10)20/h3-5,9,11,25H,6-8H2,1-2H3,(H2,21,22,23,24,26)/t11-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis				J Med Chem 56: 3177-90 (2013) Article DOI: 10.1021/jm3012273 BindingDB Entry DOI: 10.7270/Q2ST7R7X
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585408 (CHEMBL5091112) Show SMILES NS(=O)(=O)c1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585416 (CHEMBL5075846) Show SMILES NS(=O)(=O)c1ccc2N(Cc3ccc(F)cc3Cl)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585419 (CHEMBL5070510) Show SMILES NS(=O)(=O)c1ccc2N(Cc3ccc(Cl)c(Cl)c3)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585415 (CHEMBL5090178) Show SMILES NS(=O)(=O)c1ccc2N(Cc3ccc(Cl)cc3)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585417 (CHEMBL5077385) Show SMILES NS(=O)(=O)c1ccc2N(Cc3c(F)cccc3Cl)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585411 (CHEMBL5083309) Show SMILES NS(=O)(=O)c1ccc2N(Cc3ccc(F)cc3)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
CX3C chemokine receptor 1 (Homo sapiens (Human))	BDBM50432471 (CHEMBL2349316) Show SMILES CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2F)nc2nc(N)sc12 |r| Show InChI InChI=1S/C19H24FN5OS2/c1-10(2)8-12(9-26)22-16-15-17(23-18(21)28-15)25-19(24-16)27-11(3)13-6-4-5-7-14(13)20/h4-7,10-12,26H,8-9H2,1-3H3,(H3,21,22,23,24,25)/t11-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis				J Med Chem 56: 3177-90 (2013) Article DOI: 10.1021/jm3012273 BindingDB Entry DOI: 10.7270/Q2ST7R7X
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585414 (CHEMBL5092480) Show SMILES NS(=O)(=O)c1ccc2N(Cc3c(F)c(F)c(F)c(F)c3F)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585420 (CHEMBL5092817) Show SMILES Cc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(N)(=O)=O)cc1C Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585424 (CHEMBL5073857) Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(N)(=O)=O)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM123408 (US8741926, 55) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/C3C[C@]3(NC4=O)C(O)=O)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C34H39ClN4O6S/c1-18(2)25-17-46-31(37-25)24-15-27(21-10-11-26(44-4)28(35)29(21)36-24)45-20-13-22-23(14-20)32(41)39(3)12-8-6-5-7-9-19-16-34(19,33(42)43)38-30(22)40/h7,9-11,15,17-20,22-23H,5-6,8,12-14,16H2,1-4H3,(H,38,40)(H,42,43)/b9-7-/t19?,20-,22-,23-,34-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	5	-48.2	n/a	n/a	n/a	n/a	n/a	7.5	30
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US8741926 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XBC
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM124105 (US8754106, 55) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22| Show InChI InChI=1S/C34H39ClN4O6S/c1-18(2)25-17-46-31(37-25)24-15-27(21-10-11-26(44-4)28(35)29(21)36-24)45-20-13-22-23(14-20)32(41)39(3)12-8-6-5-7-9-19-16-34(19,33(42)43)38-30(22)40/h7,9-11,15,17-20,22-23H,5-6,8,12-14,16H2,1-4H3,(H,38,40)(H,42,43)/b9-7-/t19-,20-,22-,23-,34-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen R&D Ireland; Medivir AB US Patent					Assay Description The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...				US Patent US8754106 (2014) BindingDB Entry DOI: 10.7270/Q2V40SWX
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585427 (CHEMBL5076523) Show SMILES NS(=O)(=O)c1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585423 (CHEMBL5090403) Show SMILES NS(=O)(=O)c1ccc2N(Cc3cc(ccc3F)C(F)(F)F)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585413 (CHEMBL5077323) Show SMILES NS(=O)(=O)c1ccc2N(Cc3c(F)cccc3F)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair				3D Structure (crystal)
CX3C chemokine receptor 1 (Homo sapiens (Human))	BDBM50432466 (CHEMBL2349180) Show SMILES CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2cc(Cl)ccn2)[nH]c2nc(=O)sc12 |r| Show InChI InChI=1S/C18H22ClN5O2S2/c1-9(2)6-12(8-25)21-15-14-16(24-18(26)28-14)23-17(22-15)27-10(3)13-7-11(19)4-5-20-13/h4-5,7,9-10,12,25H,6,8H2,1-3H3,(H2,21,22,23,24,26)/t10-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis				J Med Chem 56: 3177-90 (2013) Article DOI: 10.1021/jm3012273 BindingDB Entry DOI: 10.7270/Q2ST7R7X
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585421 (CHEMBL5079968) Show SMILES NS(=O)(=O)c1ccc2N(Cc3cccc(c3)C(F)(F)F)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
CX3C chemokine receptor 1 (Homo sapiens (Human))	BDBM50432467 (CHEMBL2349179) Show SMILES CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2cc(Cl)ccn2)nc2nc(N)sc12 |r| Show InChI InChI=1S/C18H23ClN6OS2/c1-9(2)6-12(8-26)22-15-14-16(23-17(20)28-14)25-18(24-15)27-10(3)13-7-11(19)4-5-21-13/h4-5,7,9-10,12,26H,6,8H2,1-3H3,(H3,20,22,23,24,25)/t10-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis				J Med Chem 56: 3177-90 (2013) Article DOI: 10.1021/jm3012273 BindingDB Entry DOI: 10.7270/Q2ST7R7X
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585418 (CHEMBL5085723) Show SMILES NS(=O)(=O)c1ccc2N(Cc3ccc(Cl)cc3Cl)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
CX3C chemokine receptor 1 (Homo sapiens (Human))	BDBM50432450 (CHEMBL2349312) Show SMILES CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)[nH]c2nc(=O)sc12 |r| Show InChI InChI=1S/C19H24N4O2S2/c1-11(2)9-14(10-24)20-16-15-17(23-19(25)27-15)22-18(21-16)26-12(3)13-7-5-4-6-8-13/h4-8,11-12,14,24H,9-10H2,1-3H3,(H2,20,21,22,23,25)/t12-,14+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis				J Med Chem 56: 3177-90 (2013) Article DOI: 10.1021/jm3012273 BindingDB Entry DOI: 10.7270/Q2ST7R7X
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585422 (CHEMBL5085644) Show SMILES NS(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)(F)F)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
CX3C chemokine receptor 1 (Homo sapiens (Human))	BDBM50432449 (CHEMBL2349313) Show SMILES CC(C)C[C@H](CO)Nc1nc(S[C@H](C)c2ccccc2)[nH]c2nc(=O)sc12 |r| Show InChI InChI=1S/C19H24N4O2S2/c1-11(2)9-14(10-24)20-16-15-17(23-19(25)27-15)22-18(21-16)26-12(3)13-7-5-4-6-8-13/h4-8,11-12,14,24H,9-10H2,1-3H3,(H2,20,21,22,23,25)/t12-,14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis				J Med Chem 56: 3177-90 (2013) Article DOI: 10.1021/jm3012273 BindingDB Entry DOI: 10.7270/Q2ST7R7X
					More data for this Ligand-Target Pair
CX3C chemokine receptor 1 (Homo sapiens (Human))	BDBM50432429 (CHEMBL2349332) Show SMILES CC(C)C[C@H](CO)Nc1nc(SCc2ccc(Br)cc2F)nc2nc(N)sc12 |r| Show InChI InChI=1S/C18H21BrFN5OS2/c1-9(2)5-12(7-26)22-15-14-16(23-17(21)28-14)25-18(24-15)27-8-10-3-4-11(19)6-13(10)20/h3-4,6,9,12,26H,5,7-8H2,1-2H3,(H3,21,22,23,24,25)/t12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis				J Med Chem 56: 3177-90 (2013) Article DOI: 10.1021/jm3012273 BindingDB Entry DOI: 10.7270/Q2ST7R7X
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585428 (CHEMBL5069716) Show SMILES NS(=O)(=O)c1ccc2N(Cc3ccncc3)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585409 (CHEMBL5073822) Show SMILES NS(=O)(=O)c1ccc2N(Cc3ccccc3F)C(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair
CX3C chemokine receptor 1 (Homo sapiens (Human))	BDBM50432455 (CHEMBL2349303) Show SMILES COC(=O)[C@@H](CC(C)C)Nc1nc(SCc2ccccc2)nc2nc(N)sc12 |r| Show InChI InChI=1S/C19H23N5O2S2/c1-11(2)9-13(17(25)26-3)21-15-14-16(22-18(20)28-14)24-19(23-15)27-10-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H3,20,21,22,23,24)/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis				J Med Chem 56: 3177-90 (2013) Article DOI: 10.1021/jm3012273 BindingDB Entry DOI: 10.7270/Q2ST7R7X
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50585407 (CHEMBL5092985) Show SMILES NS(=O)(=O)c1ccc2NC(=O)C(=O)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113997 BindingDB Entry DOI: 10.7270/Q2PV6Q80
					More data for this Ligand-Target Pair

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