Compile Data Set for Download or QSAR

Found 1301 hits with Last Name = 'rajagopal' and Initial = 's'   

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
Apelin receptor (Homo sapiens (Human))	BDBM50014619 (CHEMBL3184840) Show SMILES CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C69H108N22O16S/c1-39(2)32-47(85-57(96)43(17-9-26-76-68(71)72)82-63(102)52-20-12-29-90(52)65(104)45(18-10-27-77-69(73)74)83-58(97)44-22-23-54(93)80-44)59(98)88-50(37-92)61(100)86-48(34-41-35-75-38-79-41)60(99)81-42(16-7-8-25-70)56(95)78-36-55(94)89-28-11-19-51(89)62(101)84-46(24-31-108-3)66(105)91-30-13-21-53(91)64(103)87-49(67(106)107)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,92H,7-13,16-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,103)(H,88,98)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544744 (CHEMBL4647996) Show SMILES CCC(O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(23.75,-9.44,;22.42,-8.67,;21.08,-9.44,;21.09,-10.98,;19.75,-8.68,;18.42,-9.45,;17.08,-8.68,;17.08,-7.14,;15.75,-9.45,;14.41,-8.69,;14.41,-7.15,;15.74,-6.37,;15.74,-4.83,;17.07,-4.07,;17.08,-2.53,;15.74,-1.76,;14.41,-2.53,;14.4,-4.07,;13.08,-9.46,;11.75,-8.69,;11.74,-7.15,;10.41,-9.46,;9.01,-8.84,;7.98,-9.98,;6.44,-9.83,;5.82,-8.43,;6.72,-7.18,;6.09,-5.77,;4.29,-8.26,;3.38,-9.51,;4,-10.92,;5.53,-11.09,;6.16,-12.49,;5.25,-13.74,;8.75,-11.32,;8.13,-12.72,;9.04,-13.96,;8.43,-15.37,;10.58,-13.79,;10.26,-10.99,)| Show InChI InChI=1S/C31H48N4O5/c1-6-24(36)19-32-29(37)17-23(16-15-22-11-8-7-9-12-22)33-31(38)25-18-26(35(34-25)20-21(2)3)30-27(39-4)13-10-14-28(30)40-5/h10,13-14,18,21-24,36H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-,24?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544735 (CHEMBL4640815) Show SMILES CC[C@@H](O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,2.2,(52.82,-9.06,;51.48,-8.29,;50.15,-9.06,;50.15,-10.6,;48.81,-8.3,;47.48,-9.07,;46.15,-8.3,;46.14,-6.76,;44.81,-9.07,;43.48,-8.3,;43.48,-6.76,;44.81,-5.99,;44.81,-4.45,;46.14,-3.68,;46.14,-2.15,;44.81,-1.38,;43.47,-2.15,;43.47,-3.69,;42.15,-9.08,;40.81,-8.31,;40.81,-6.77,;39.48,-9.08,;38.07,-8.46,;37.04,-9.6,;35.51,-9.45,;34.88,-8.04,;35.78,-6.8,;35.16,-5.39,;33.35,-7.88,;32.44,-9.13,;33.06,-10.54,;34.6,-10.7,;35.22,-12.11,;34.32,-13.36,;37.82,-10.94,;37.2,-12.34,;38.11,-13.58,;37.49,-14.99,;39.64,-13.41,;39.32,-10.61,)| Show InChI InChI=1S/C31H48N4O5/c1-6-24(36)19-32-29(37)17-23(16-15-22-11-8-7-9-12-22)33-31(38)25-18-26(35(34-25)20-21(2)3)30-27(39-4)13-10-14-28(30)40-5/h10,13-14,18,21-24,36H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544720 (CHEMBL4632564) Show SMILES COc1cccc(OC)c1-c1cc(nn1CC(C)C)C(=O)N[C@@H](CCC1CCCCC1)CC(=O)NC1CCC1 |r,wU:22.24,(36.18,-25.4,;36.81,-26.8,;35.91,-28.05,;34.38,-27.89,;33.47,-29.13,;34.09,-30.54,;35.63,-30.71,;36.25,-32.12,;35.35,-33.36,;36.54,-29.45,;38.07,-29.61,;39.1,-28.46,;40.51,-29.09,;40.35,-30.62,;38.84,-30.94,;38.22,-32.35,;39.14,-33.59,;38.52,-35,;40.67,-33.42,;41.84,-28.31,;41.84,-26.77,;43.17,-29.08,;44.51,-28.31,;44.5,-26.77,;45.84,-26,;45.83,-24.46,;47.17,-23.69,;47.17,-22.16,;45.84,-21.38,;44.5,-22.15,;44.5,-23.7,;45.84,-29.08,;47.17,-28.3,;47.17,-26.76,;48.51,-29.07,;49.84,-28.3,;51.33,-28.7,;51.73,-27.21,;50.24,-26.81,)| Show InChI InChI=1S/C31H46N4O4/c1-21(2)20-35-26(30-27(38-3)14-9-15-28(30)39-4)19-25(34-35)31(37)33-24(17-16-22-10-6-5-7-11-22)18-29(36)32-23-12-8-13-23/h9,14-15,19,21-24H,5-8,10-13,16-18,20H2,1-4H3,(H,32,36)(H,33,37)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544742 (CHEMBL4647910) Show SMILES COc1cccc(OC)c1-c1cc(nn1C1CCCC1)C(=O)N[C@@H](CCC1CCCCC1)CC(=O)NC1CCC1 |r,wU:23.26,(36.48,-46.53,;37.11,-47.94,;36.21,-49.19,;34.68,-49.03,;33.77,-50.28,;34.39,-51.69,;35.92,-51.85,;36.55,-53.26,;35.64,-54.5,;36.83,-50.59,;38.37,-50.75,;39.4,-49.6,;40.81,-50.23,;40.65,-51.76,;39.14,-52.08,;38.52,-53.49,;37.03,-53.82,;36.88,-55.34,;38.28,-55.96,;39.31,-54.82,;42.14,-49.45,;42.13,-47.91,;43.47,-50.22,;44.8,-49.45,;44.8,-47.91,;46.13,-47.14,;46.13,-45.6,;47.46,-44.83,;47.46,-43.3,;46.13,-42.52,;44.8,-43.29,;44.79,-44.84,;46.14,-50.22,;47.47,-49.44,;47.47,-47.9,;48.81,-50.22,;50.14,-49.44,;51.63,-49.84,;52.02,-48.35,;50.54,-47.95,)| Show InChI InChI=1S/C32H46N4O4/c1-39-28-16-9-17-29(40-2)31(28)27-21-26(35-36(27)25-14-6-7-15-25)32(38)34-24(19-18-22-10-4-3-5-11-22)20-30(37)33-23-12-8-13-23/h9,16-17,21-25H,3-8,10-15,18-20H2,1-2H3,(H,33,37)(H,34,38)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544721 (CHEMBL4644803) Show SMILES CCCn1nc(cc1-c1c(OC)cccc1OC)C(=O)N[C@@H](CCC1CCCCC1)CC(=O)NC1CCC1 |r,wU:21.23,(9.06,-56.14,;9.67,-54.73,;8.76,-53.49,;9.38,-52.08,;10.89,-51.76,;11.04,-50.23,;9.64,-49.6,;8.61,-50.75,;7.07,-50.59,;6.45,-49.19,;7.35,-47.94,;6.72,-46.54,;4.92,-49.03,;4.01,-50.27,;4.63,-51.68,;6.16,-51.85,;6.79,-53.26,;5.88,-54.5,;12.38,-49.45,;12.37,-47.91,;13.71,-50.22,;15.04,-49.45,;15.04,-47.91,;16.37,-47.14,;16.37,-45.6,;17.7,-44.83,;17.71,-43.3,;16.37,-42.52,;15.04,-43.29,;15.03,-44.84,;16.38,-50.22,;17.71,-49.44,;17.71,-47.9,;19.05,-50.21,;20.38,-49.44,;21.87,-49.84,;22.27,-48.35,;20.78,-47.95,)| Show InChI InChI=1S/C30H44N4O4/c1-4-18-34-25(29-26(37-2)14-9-15-27(29)38-3)20-24(33-34)30(36)32-23(17-16-21-10-6-5-7-11-21)19-28(35)31-22-12-8-13-22/h9,14-15,20-23H,4-8,10-13,16-19H2,1-3H3,(H,31,35)(H,32,36)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544753 (CHEMBL4642754) Show SMILES [#6]-[#6]-[#7](-[#6]-[#6])-c1ccc2-[#6](=[#6]-3-[#6]=[#6]\[#6](-[#6]=[#6]-3-c2c1)=[#7+](\[#6]-[#6])-[#6]-[#6])-c1ccc(cc1S([#8-])(=O)=O)S(=O)(=O)[#7]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1csc(=[#7])n1-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1cn(-[#6]-c2ccccc2)c[n+]1-[#6])-[#6](=O)-[#7]-[#6]-1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1 |r,c:11,14,t:9| Show InChI InChI=1S/C60H76N12O9S3/c1-8-71(9-2)42-20-23-47-50(31-42)51-32-43(72(10-3)11-4)21-24-48(51)56(47)49-25-22-46(35-54(49)84(79,80)81)83(77,78)66-60(76)62-28-16-15-19-52(64-55(73)34-45-38-82-59(61)69(45)7)57(74)65-53(58(75)63-41-26-29-67(5)30-27-41)33-44-37-70(39-68(44)6)36-40-17-13-12-14-18-40/h12-14,17-18,20-25,31-32,35,37-39,41,52-53,61H,8-11,15-16,19,26-30,33-34,36H2,1-7H3,(H4-2,62,63,64,65,66,73,74,75,76,79,80,81)/p+1/t52-,53-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	89	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544749 (CHEMBL4640653) Show SMILES COC(=O)CN(C)C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(52.52,-48.16,;51.18,-48.93,;49.85,-48.16,;49.85,-46.62,;48.52,-48.94,;47.18,-48.17,;47.18,-46.63,;45.85,-48.94,;45.85,-50.48,;44.51,-48.17,;44.51,-46.63,;45.84,-45.86,;45.84,-44.32,;47.17,-43.55,;47.17,-42.02,;45.84,-41.24,;44.51,-42.01,;44.5,-43.56,;43.18,-48.95,;41.85,-48.18,;41.84,-46.64,;40.51,-48.95,;39.11,-48.33,;38.08,-49.47,;36.54,-49.32,;35.92,-47.91,;36.82,-46.67,;36.19,-45.26,;34.39,-47.75,;33.48,-49,;34.1,-50.41,;35.63,-50.57,;36.26,-51.98,;35.35,-53.22,;38.85,-50.8,;38.23,-52.21,;39.14,-53.45,;38.53,-54.86,;40.67,-53.28,;40.36,-50.48,)| Show InChI InChI=1S/C30H38N4O6/c1-20(2)18-34-24(28-25(38-4)13-10-14-26(28)39-5)17-23(32-34)29(36)31-22(16-15-21-11-8-7-9-12-21)30(37)33(3)19-27(35)40-6/h7-14,17,20,22H,15-16,18-19H2,1-6H3,(H,31,36)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	134	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544729 (CHEMBL4647391) Show SMILES COc1cccc(OC)c1-c1cc(nn1C1CCCCC1)C(=O)N[C@@H](CCC1CCCCC1)CC(=O)NC1CCC1 |r,wU:24.27,(64.94,-45.08,;65.56,-46.49,;64.66,-47.74,;63.14,-47.58,;62.22,-48.82,;62.84,-50.23,;64.38,-50.4,;65.01,-51.81,;64.1,-53.05,;65.29,-49.14,;66.82,-49.3,;67.85,-48.15,;69.26,-48.78,;69.1,-50.31,;67.6,-50.63,;66.98,-52.04,;65.46,-52.2,;64.84,-53.6,;65.74,-54.84,;67.27,-54.67,;67.9,-53.26,;70.6,-48,;70.59,-46.46,;71.92,-48.77,;73.26,-48,;73.25,-46.46,;74.59,-45.69,;74.59,-44.15,;75.92,-43.38,;75.92,-41.84,;74.59,-41.07,;73.25,-41.84,;73.25,-43.38,;74.59,-48.77,;75.93,-47.99,;75.92,-46.45,;77.26,-48.76,;78.6,-47.99,;80.09,-48.38,;80.48,-46.9,;78.99,-46.5,)| Show InChI InChI=1S/C33H48N4O4/c1-40-29-17-10-18-30(41-2)32(29)28-22-27(36-37(28)26-15-7-4-8-16-26)33(39)35-25(20-19-23-11-5-3-6-12-23)21-31(38)34-24-13-9-14-24/h10,17-18,22-26H,3-9,11-16,19-21H2,1-2H3,(H,34,38)(H,35,39)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544736 (CHEMBL4647853) Show SMILES CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(82.42,-8.46,;81.08,-7.69,;79.75,-8.46,;79.75,-10,;78.42,-7.7,;77.08,-8.47,;75.75,-7.7,;75.75,-6.16,;74.42,-8.47,;73.08,-7.71,;73.08,-6.17,;74.41,-5.39,;74.41,-3.85,;75.74,-3.09,;75.74,-1.55,;74.41,-.78,;73.08,-1.55,;73.07,-3.09,;71.75,-8.48,;70.41,-7.71,;70.41,-6.17,;69.08,-8.48,;67.67,-7.86,;66.65,-9,;65.11,-8.85,;64.48,-7.45,;65.39,-6.2,;64.76,-4.79,;62.96,-7.28,;62.04,-8.53,;62.67,-9.94,;64.2,-10.11,;64.83,-11.51,;63.92,-12.76,;67.42,-10.34,;66.8,-11.74,;67.71,-12.98,;67.09,-14.39,;69.24,-12.81,;68.92,-10.01,)| Show InChI InChI=1S/C31H46N4O5/c1-6-24(36)19-32-29(37)17-23(16-15-22-11-8-7-9-12-22)33-31(38)25-18-26(35(34-25)20-21(2)3)30-27(39-4)13-10-14-28(30)40-5/h10,13-14,18,21-23H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	172	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544747 (CHEMBL4641593) Show SMILES CCN(CC)C1C=CC2=C(c3ccc(cc3OC2=C1)N(CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NC(=O)NCCCC[C@H](NC(=O)Cc1csc(=N)n1C)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)c[n+]1C)C(=O)NCC1CCN(C)CC1 |r,c:6,19,t:8| Show InChI InChI=1S/C61H80N12O10S3/c1-8-72(9-2)43-20-23-48-53(32-43)83-54-33-44(73(10-3)11-4)21-24-49(54)57(48)50-25-22-47(35-55(50)86(80,81)82)85(78,79)67-61(77)63-28-16-15-19-51(65-56(74)34-46-39-84-60(62)70(46)7)59(76)66-52(58(75)64-36-41-26-29-68(5)30-27-41)31-45-38-71(40-69(45)6)37-42-17-13-12-14-18-42/h12-14,17-18,20-25,32-33,35,38-41,43,51-52,62H,8-11,15-16,19,26-31,34,36-37H2,1-7H3,(H5-,63,64,65,66,67,74,75,76,77,80,81,82)/t43?,51-,52-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544722 (CHEMBL4647332) Show SMILES COC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:8.8,(23.73,-48.34,;22.4,-49.11,;21.06,-48.34,;21.06,-46.8,;19.73,-49.12,;18.4,-48.35,;17.06,-49.12,;17.07,-50.66,;15.73,-48.35,;15.73,-46.81,;17.06,-46.04,;17.06,-44.5,;18.39,-43.73,;18.39,-42.2,;17.06,-41.42,;15.72,-42.19,;15.72,-43.74,;14.4,-49.12,;13.06,-48.36,;13.06,-46.82,;11.73,-49.13,;10.32,-48.5,;9.29,-49.65,;7.76,-49.5,;7.13,-48.09,;8.03,-46.85,;7.41,-45.44,;5.6,-47.93,;4.69,-49.18,;5.31,-50.59,;6.85,-50.75,;7.47,-52.16,;6.57,-53.4,;10.06,-50.98,;9.45,-52.39,;10.36,-53.63,;9.74,-55.04,;11.89,-53.46,;11.57,-50.66,)| Show InChI InChI=1S/C29H36N4O6/c1-19(2)18-33-23(27-24(37-3)12-9-13-25(27)38-4)16-22(32-33)29(36)31-21(28(35)30-17-26(34)39-5)15-14-20-10-7-6-8-11-20/h6-13,16,19,21H,14-15,17-18H2,1-5H3,(H,30,35)(H,31,36)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	187	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Rattus norvegicus)	BDBM50544745 (CHEMBL4632773) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)CCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:58.60,wD:43.43,(12.2,-.37,;13.55,-1.1,;13.6,-2.64,;12.29,-3.45,;10.93,-2.72,;14.95,-3.37,;14.99,-4.92,;16.35,-5.65,;17.66,-4.84,;19.01,-5.57,;19.05,-7.11,;17.74,-7.91,;17.78,-9.45,;19.13,-10.18,;20.45,-9.37,;20.4,-7.83,;21.7,-7.02,;23.07,-7.75,;20.89,-5.71,;22.44,-5.66,;19.18,-11.72,;20.5,-10.94,;20.28,-12.8,;17.87,-12.5,;17.9,-14.04,;16.58,-14.83,;16.6,-16.37,;15.28,-17.17,;15.31,-18.71,;13.99,-19.5,;14.01,-21.04,;12.69,-21.83,;12.72,-23.37,;11.4,-24.16,;11.43,-25.7,;10.11,-26.5,;10.13,-28.04,;11.48,-28.78,;8.81,-28.83,;8.84,-30.37,;10.18,-31.11,;10.21,-32.65,;11.56,-33.4,;11.58,-34.94,;12.93,-35.69,;14.25,-34.9,;14.22,-33.36,;15.6,-35.64,;16.92,-34.85,;17.05,-33.31,;18.55,-32.97,;19.35,-34.29,;20.88,-34.42,;18.34,-35.45,;18.68,-36.95,;10.26,-35.73,;10.29,-37.27,;8.92,-34.99,;7.6,-35.78,;7.62,-37.32,;6.3,-38.11,;4.88,-37.51,;3.87,-38.67,;2.33,-38.54,;1.45,-39.8,;2.1,-41.18,;1.22,-42.44,;-.33,-42.31,;-.97,-40.92,;-.08,-39.66,;4.66,-39.99,;6.16,-39.65,;7.32,-40.66,;6.25,-35.03,;6.22,-33.49,;4.93,-35.82,;3.58,-35.08,;2.26,-35.88,;.92,-35.12,;.89,-33.58,;-.46,-32.83,;2.22,-32.79,;3.56,-33.54,;20.32,-4.76,;21.67,-5.49,;22.99,-4.69,;22.95,-3.15,;21.6,-2.41,;20.29,-3.22,;18.93,-2.48,;17.61,-3.29,;16.26,-2.56,;24.27,-2.35,;25.62,-3.09,;26.93,-2.29,;24.23,-.81,;25.55,-.01,)| Show InChI InChI=1S/C72H100N12O10S3/c1-8-83(9-2)54-30-33-59-64(44-54)94-65-45-55(84(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)97(91,92)93)96(89,90)42-26-19-17-15-13-12-14-16-18-24-38-74-72(88)75-39-25-23-29-62(77-67(85)46-57-50-95-71(73)81(57)7)69(86)78-63(70(87)76-53-36-40-79(5)41-37-53)43-56-49-82(51-80(56)6)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,76,77,78,85,86,87,88,91,92,93)/p+1/t62-,63-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-pE13F from rat EGFP-tagged APJ receptor stably expressed in CHO cell membrane measured after 1 hr				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544746 (CHEMBL4638070) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:46.48,wD:31.31,(7.89,-20.87,;9.26,-21.59,;9.32,-23.13,;8.02,-23.95,;6.65,-23.24,;10.68,-23.84,;10.74,-25.39,;12.11,-26.1,;13.4,-25.27,;14.77,-25.99,;14.83,-27.53,;13.52,-28.35,;13.58,-29.89,;14.94,-30.6,;16.25,-29.77,;16.18,-28.24,;17.48,-27.41,;18.85,-28.13,;16.65,-26.11,;18.19,-26.04,;14.96,-32.14,;16.5,-32.14,;15.73,-33.47,;13.65,-32.94,;13.67,-34.48,;15.02,-35.22,;12.35,-35.27,;12.38,-36.81,;13.72,-37.56,;13.75,-39.1,;15.1,-39.84,;15.12,-41.38,;16.47,-42.13,;17.79,-41.34,;17.76,-39.8,;19.14,-42.09,;20.46,-41.29,;20.59,-39.76,;22.09,-39.41,;22.89,-40.73,;24.42,-40.86,;21.88,-41.89,;22.22,-43.39,;13.8,-42.18,;13.83,-43.72,;12.46,-41.43,;11.13,-42.22,;11.16,-43.76,;9.84,-44.55,;8.42,-43.95,;7.41,-45.11,;5.87,-44.98,;4.99,-46.24,;3.45,-46.1,;2.57,-47.36,;3.22,-48.76,;4.76,-48.89,;5.64,-47.63,;8.2,-46.44,;9.7,-46.09,;10.86,-47.1,;9.79,-41.47,;9.76,-39.93,;8.47,-42.27,;7.12,-41.52,;7.1,-39.98,;5.76,-39.23,;4.43,-40.02,;3.09,-39.27,;4.45,-41.56,;5.8,-42.32,;16.07,-25.17,;17.43,-25.89,;18.73,-25.07,;18.68,-23.53,;17.31,-22.8,;16.01,-23.62,;14.64,-22.9,;13.34,-23.73,;11.98,-23.02,;19.98,-22.71,;19.93,-21.17,;21.24,-20.36,;21.34,-23.43,;22.63,-22.63,)| Show InChI InChI=1S/C60H76N12O10S3/c1-8-71(9-2)42-20-23-47-52(32-42)82-53-33-43(72(10-3)11-4)21-24-48(53)56(47)49-25-22-46(35-54(49)85(79,80)81)84(77,78)66-60(76)62-28-16-15-19-50(64-55(73)34-45-38-83-59(61)69(45)7)57(74)65-51(58(75)63-41-26-29-67(5)30-27-41)31-44-37-70(39-68(44)6)36-40-17-13-12-14-18-40/h12-14,17-18,20-25,32-33,35,37-39,41,50-51,61H,8-11,15-16,19,26-31,34,36H2,1-7H3,(H4-2,62,63,64,65,66,73,74,75,76,79,80,81)/p+1/t50-,51-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544745 (CHEMBL4632773) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)CCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:58.60,wD:43.43,(12.2,-.37,;13.55,-1.1,;13.6,-2.64,;12.29,-3.45,;10.93,-2.72,;14.95,-3.37,;14.99,-4.92,;16.35,-5.65,;17.66,-4.84,;19.01,-5.57,;19.05,-7.11,;17.74,-7.91,;17.78,-9.45,;19.13,-10.18,;20.45,-9.37,;20.4,-7.83,;21.7,-7.02,;23.07,-7.75,;20.89,-5.71,;22.44,-5.66,;19.18,-11.72,;20.5,-10.94,;20.28,-12.8,;17.87,-12.5,;17.9,-14.04,;16.58,-14.83,;16.6,-16.37,;15.28,-17.17,;15.31,-18.71,;13.99,-19.5,;14.01,-21.04,;12.69,-21.83,;12.72,-23.37,;11.4,-24.16,;11.43,-25.7,;10.11,-26.5,;10.13,-28.04,;11.48,-28.78,;8.81,-28.83,;8.84,-30.37,;10.18,-31.11,;10.21,-32.65,;11.56,-33.4,;11.58,-34.94,;12.93,-35.69,;14.25,-34.9,;14.22,-33.36,;15.6,-35.64,;16.92,-34.85,;17.05,-33.31,;18.55,-32.97,;19.35,-34.29,;20.88,-34.42,;18.34,-35.45,;18.68,-36.95,;10.26,-35.73,;10.29,-37.27,;8.92,-34.99,;7.6,-35.78,;7.62,-37.32,;6.3,-38.11,;4.88,-37.51,;3.87,-38.67,;2.33,-38.54,;1.45,-39.8,;2.1,-41.18,;1.22,-42.44,;-.33,-42.31,;-.97,-40.92,;-.08,-39.66,;4.66,-39.99,;6.16,-39.65,;7.32,-40.66,;6.25,-35.03,;6.22,-33.49,;4.93,-35.82,;3.58,-35.08,;2.26,-35.88,;.92,-35.12,;.89,-33.58,;-.46,-32.83,;2.22,-32.79,;3.56,-33.54,;20.32,-4.76,;21.67,-5.49,;22.99,-4.69,;22.95,-3.15,;21.6,-2.41,;20.29,-3.22,;18.93,-2.48,;17.61,-3.29,;16.26,-2.56,;24.27,-2.35,;25.62,-3.09,;26.93,-2.29,;24.23,-.81,;25.55,-.01,)| Show InChI InChI=1S/C72H100N12O10S3/c1-8-83(9-2)54-30-33-59-64(44-54)94-65-45-55(84(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)97(91,92)93)96(89,90)42-26-19-17-15-13-12-14-16-18-24-38-74-72(88)75-39-25-23-29-62(77-67(85)46-57-50-95-71(73)81(57)7)69(86)78-63(70(87)76-53-36-40-79(5)41-37-53)43-56-49-82(51-80(56)6)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,76,77,78,85,86,87,88,91,92,93)/p+1/t62-,63-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-pE13F from human APJ receptor stably expressed in CHO cell membrane after 1 hr				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544733 (CHEMBL4640390) Show SMILES COc1cccc(OC)c1-c1cc(nn1CC(C)C)C(=O)N[C@@H](CCc1ccccc1)CC(=O)NC1CCC1 |r,wU:22.24,(36.61,-26.26,;37.24,-27.67,;36.34,-28.91,;34.81,-28.75,;33.9,-30,;34.52,-31.41,;36.05,-31.57,;36.68,-32.98,;35.77,-34.22,;36.96,-30.32,;38.5,-30.47,;39.53,-29.32,;40.93,-29.95,;40.78,-31.48,;39.27,-31.8,;38.65,-33.21,;39.56,-34.45,;38.95,-35.86,;41.09,-34.28,;42.27,-29.18,;42.26,-27.64,;43.6,-29.94,;44.93,-29.17,;44.93,-27.63,;46.26,-26.86,;46.26,-25.32,;47.59,-24.55,;47.59,-23.02,;46.26,-22.24,;44.93,-23.01,;44.92,-24.56,;46.27,-29.94,;47.6,-29.17,;47.6,-27.63,;48.94,-29.94,;50.27,-29.16,;51.76,-29.56,;52.16,-28.07,;50.67,-27.68,)| Show InChI InChI=1S/C31H40N4O4/c1-21(2)20-35-26(30-27(38-3)14-9-15-28(30)39-4)19-25(34-35)31(37)33-24(17-16-22-10-6-5-7-11-22)18-29(36)32-23-12-8-13-23/h5-7,9-11,14-15,19,21,23-24H,8,12-13,16-18,20H2,1-4H3,(H,32,36)(H,33,37)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	449	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544728 (CHEMBL4641474) Show SMILES CCC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:8.8,(51.91,-8.05,;50.58,-8.82,;49.24,-8.05,;49.24,-6.51,;47.91,-8.83,;46.57,-8.06,;45.24,-8.83,;45.24,-10.37,;43.91,-8.06,;43.9,-6.52,;45.24,-5.75,;45.23,-4.21,;46.57,-3.44,;46.57,-1.91,;45.24,-1.14,;43.9,-1.91,;43.9,-3.45,;42.57,-8.84,;41.24,-8.07,;41.24,-6.53,;39.91,-8.84,;38.5,-8.22,;37.47,-9.36,;35.94,-9.21,;35.31,-7.8,;36.21,-6.56,;35.59,-5.15,;33.78,-7.64,;32.87,-8.89,;33.49,-10.3,;35.03,-10.46,;35.65,-11.87,;34.75,-13.12,;38.24,-10.69,;37.63,-12.1,;38.54,-13.34,;37.92,-14.75,;40.07,-13.17,;39.75,-10.37,)| Show InChI InChI=1S/C30H38N4O5/c1-6-22(35)18-31-29(36)23(16-15-21-11-8-7-9-12-21)32-30(37)24-17-25(34(33-24)19-20(2)3)28-26(38-4)13-10-14-27(28)39-5/h7-14,17,20,23H,6,15-16,18-19H2,1-5H3,(H,31,36)(H,32,37)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	571	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544745 (CHEMBL4632773) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)CCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:58.60,wD:43.43,(12.2,-.37,;13.55,-1.1,;13.6,-2.64,;12.29,-3.45,;10.93,-2.72,;14.95,-3.37,;14.99,-4.92,;16.35,-5.65,;17.66,-4.84,;19.01,-5.57,;19.05,-7.11,;17.74,-7.91,;17.78,-9.45,;19.13,-10.18,;20.45,-9.37,;20.4,-7.83,;21.7,-7.02,;23.07,-7.75,;20.89,-5.71,;22.44,-5.66,;19.18,-11.72,;20.5,-10.94,;20.28,-12.8,;17.87,-12.5,;17.9,-14.04,;16.58,-14.83,;16.6,-16.37,;15.28,-17.17,;15.31,-18.71,;13.99,-19.5,;14.01,-21.04,;12.69,-21.83,;12.72,-23.37,;11.4,-24.16,;11.43,-25.7,;10.11,-26.5,;10.13,-28.04,;11.48,-28.78,;8.81,-28.83,;8.84,-30.37,;10.18,-31.11,;10.21,-32.65,;11.56,-33.4,;11.58,-34.94,;12.93,-35.69,;14.25,-34.9,;14.22,-33.36,;15.6,-35.64,;16.92,-34.85,;17.05,-33.31,;18.55,-32.97,;19.35,-34.29,;20.88,-34.42,;18.34,-35.45,;18.68,-36.95,;10.26,-35.73,;10.29,-37.27,;8.92,-34.99,;7.6,-35.78,;7.62,-37.32,;6.3,-38.11,;4.88,-37.51,;3.87,-38.67,;2.33,-38.54,;1.45,-39.8,;2.1,-41.18,;1.22,-42.44,;-.33,-42.31,;-.97,-40.92,;-.08,-39.66,;4.66,-39.99,;6.16,-39.65,;7.32,-40.66,;6.25,-35.03,;6.22,-33.49,;4.93,-35.82,;3.58,-35.08,;2.26,-35.88,;.92,-35.12,;.89,-33.58,;-.46,-32.83,;2.22,-32.79,;3.56,-33.54,;20.32,-4.76,;21.67,-5.49,;22.99,-4.69,;22.95,-3.15,;21.6,-2.41,;20.29,-3.22,;18.93,-2.48,;17.61,-3.29,;16.26,-2.56,;24.27,-2.35,;25.62,-3.09,;26.93,-2.29,;24.23,-.81,;25.55,-.01,)| Show InChI InChI=1S/C72H100N12O10S3/c1-8-83(9-2)54-30-33-59-64(44-54)94-65-45-55(84(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)97(91,92)93)96(89,90)42-26-19-17-15-13-12-14-16-18-24-38-74-72(88)75-39-25-23-29-62(77-67(85)46-57-50-95-71(73)81(57)7)69(86)78-63(70(87)76-53-36-40-79(5)41-37-53)43-56-49-82(51-80(56)6)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,76,77,78,85,86,87,88,91,92,93)/p+1/t62-,63-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50183341 (CHEMBL3817879) Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(F)cc1)C(=O)N[C@@H](CCC1CCCCC1)CC(O)=O |r,wD:25.28,(2.66,2.78,;2.67,1.54,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;-0,-3.08,;-1.07,-3.7,;1.33,-.77,;2.67,-1.54,;2.81,-3.06,;4.31,-3.38,;5.09,-2.05,;4.06,-.91,;4.37,.6,;3.31,1.71,;3.74,3.19,;5.24,3.56,;5.58,4.74,;6.3,2.44,;5.87,.96,;4.93,-4.79,;6.16,-4.92,;4.02,-6.03,;4.65,-7.44,;3.74,-8.69,;4.36,-10.1,;3.45,-11.34,;4.07,-12.75,;3.16,-13.99,;1.63,-13.82,;1.01,-12.41,;1.92,-11.17,;6.18,-7.61,;6.8,-9.02,;6.07,-10.02,;8.02,-9.16,)| Show InChI InChI=1S/C29H34FN3O5/c1-37-25-9-6-10-26(38-2)28(25)24-18-23(32-33(24)22-15-12-20(30)13-16-22)29(36)31-21(17-27(34)35)14-11-19-7-4-3-5-8-19/h6,9-10,12-13,15-16,18-19,21H,3-5,7-8,11,14,17H2,1-2H3,(H,31,36)(H,34,35)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115237 BindingDB Entry DOI: 10.7270/Q2J67MJX
					More data for this Ligand-Target Pair
Histone deacetylase 1/11/4/6/8 (Homo sapiens (Human))	BDBM65470 (Quinolone-based HDAC inhibitor 4i) Show SMILES Cc1csc(NC(=O)c2cn(CCCCC(=O)NO)c3ccccc3c2=O)n1 Show InChI InChI=1S/C19H20N4O4S/c1-12-11-28-19(20-12)21-18(26)14-10-23(9-5-4-8-16(24)22-27)15-7-3-2-6-13(15)17(14)25/h2-3,6-7,10-11,27H,4-5,8-9H2,1H3,(H,22,24)(H,20,21,26)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Orchid Chemicals & Pharmaceuticals Limited					Assay Description Histone Deacetylase (HDAC) Inhibition Assay using Boc-Lys(Ac)-AMC Substrate: Inhibition of HDAC has been implicated to modulate transcription and to ...				J Enzyme Inhib Med Chem 29: 555-62 (2014) Article DOI: 10.3109/14756366.2013.827675 BindingDB Entry DOI: 10.7270/Q22J6916
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM14774 (3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl...) Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl Show InChI InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human PDE4B using [3H]cAMP as substrate incubated for 5 mins followed by substrate addition and measured after 10 mins by scintillation...				Citation and Details Article DOI: 10.1016/j.bmc.2016.09.011 BindingDB Entry DOI: 10.7270/Q2N58R28
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448084 (US10689395, Compound k | US11267820, Compound k) Show SMILES CCNC(=O)C[C@H]1N=C(c2c(C)c(C)sc2-c2cn(C)c(=O)cc12)c1ccc(cc1)C#N |c:7| Show InChI InChI=1S/C25H24N4O2S/c1-5-27-21(30)11-20-18-10-22(31)29(4)13-19(18)25-23(14(2)15(3)32-25)24(28-20)17-8-6-16(12-26)7-9-17/h6-10,13,20H,5,11H2,1-4H3,(H,27,30)/t20-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
JUBILANT BIOSYS LIMITED US Patent					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				US Patent US10689395 (2020) BindingDB Entry DOI: 10.7270/Q21J9DTK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [44-168] (Homo sapiens (Human))	BDBM50260101 (CHEMBL4068487 | US10689390, Compound 38 | US113193...) Show SMILES CCNC(=O)CC1N=C(c2cc(OC)ccc2-c2cn(C)c(=O)cc12)c1c(F)cccc1F |c:7| Show InChI InChI=1S/C25H23F2N3O3/c1-4-28-22(31)12-21-16-11-23(32)30(2)13-18(16)15-9-8-14(33-3)10-17(15)25(29-21)24-19(26)6-5-7-20(24)27/h5-11,13,21H,4,12H2,1-3H3,(H,28,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				Citation and Details BindingDB Entry DOI: 10.7270/Q20C4ZZ2
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448084 (US10689395, Compound k | US11267820, Compound k) Show SMILES CCNC(=O)C[C@H]1N=C(c2c(C)c(C)sc2-c2cn(C)c(=O)cc12)c1ccc(cc1)C#N |c:7| Show InChI InChI=1S/C25H24N4O2S/c1-5-27-21(30)11-20-18-10-22(31)29(4)13-19(18)25-23(14(2)15(3)32-25)24(28-20)17-8-6-16(12-26)7-9-17/h6-10,13,20H,5,11H2,1-4H3,(H,27,30)/t20-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				Citation and Details BindingDB Entry DOI: 10.7270/Q20V8H1X
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50260101 (CHEMBL4068487 | US10689390, Compound 38 | US113193...) Show SMILES CCNC(=O)CC1N=C(c2cc(OC)ccc2-c2cn(C)c(=O)cc12)c1c(F)cccc1F |c:7| Show InChI InChI=1S/C25H23F2N3O3/c1-4-28-22(31)12-21-16-11-23(32)30(2)13-18(16)15-9-8-14(33-3)10-17(15)25(29-21)24-19(26)6-5-7-20(24)27/h5-11,13,21H,4,12H2,1-3H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
JUBILANT BIOSYS LIMITED US Patent					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				US Patent US10689390 (2020) BindingDB Entry DOI: 10.7270/Q25B05JV
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50057651 (CHEMBL3326454) Show SMILES [H][C@@]12[C@@H](O)CCN1N=C([C@H]2OC)c1ccc(C#N)c(Cl)c1C |r,c:8| Show InChI InChI=1S/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [3H]DHT from androgen receptor in human MDA-MB-435 cells after 30 mins				J Med Chem 57: 7396-411 (2014) Article DOI: 10.1021/jm5009049 BindingDB Entry DOI: 10.7270/Q2RB768M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448091 (US10689395, Compound bb | US11267820, Compound bb) Show SMILES CCNC(=O)CC1OC(c2c(C)c(C)sc2-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C24H25ClN2O3S/c1-5-26-20(28)11-19-17-10-21(29)27(4)12-18(17)24-22(13(2)14(3)31-24)23(30-19)15-6-8-16(25)9-7-15/h6-10,12,19,23H,5,11H2,1-4H3,(H,26,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
JUBILANT BIOSYS LIMITED US Patent					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				US Patent US10689395 (2020) BindingDB Entry DOI: 10.7270/Q21J9DTK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [44-168] (Homo sapiens (Human))	BDBM448073 (US10689390, Compound 23 | US11319326, Compound 23) Show SMILES CCOC(=O)CC1N=C(c2cc(OC)ccc2-c2cn(C)c(=O)cc12)c1c(F)cccc1F |c:7| Show InChI InChI=1S/C25H22F2N2O4/c1-4-33-23(31)12-21-16-11-22(30)29(2)13-18(16)15-9-8-14(32-3)10-17(15)25(28-21)24-19(26)6-5-7-20(24)27/h5-11,13,21H,4,12H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				Citation and Details BindingDB Entry DOI: 10.7270/Q20C4ZZ2
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448094 (US10689395, Compound ll | US11267820, Compound ll) Show SMILES CCNC(=O)CC1OC(c2c(cnn2C)-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C22H23ClN4O3/c1-4-24-19(28)10-18-15-9-20(29)26(2)12-17(15)16-11-25-27(3)21(16)22(30-18)13-5-7-14(23)8-6-13/h5-9,11-12,18,22H,4,10H2,1-3H3,(H,24,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				Citation and Details BindingDB Entry DOI: 10.7270/Q20V8H1X
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448091 (US10689395, Compound bb | US11267820, Compound bb) Show SMILES CCNC(=O)CC1OC(c2c(C)c(C)sc2-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C24H25ClN2O3S/c1-5-26-20(28)11-19-17-10-21(29)27(4)12-18(17)24-22(13(2)14(3)31-24)23(30-19)15-6-8-16(25)9-7-15/h6-10,12,19,23H,5,11H2,1-4H3,(H,26,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				Citation and Details BindingDB Entry DOI: 10.7270/Q20V8H1X
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448086 (US10689395, Compound m | US11267820, Compound m) Show SMILES CCNC(=O)CC1N=C(c2nc(C)sc2-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1 |c:7| Show InChI InChI=1S/C22H21ClN4O2S/c1-4-24-18(28)10-17-15-9-19(29)27(3)11-16(15)22-21(25-12(2)30-22)20(26-17)13-5-7-14(23)8-6-13/h5-9,11,17H,4,10H2,1-3H3,(H,24,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				Citation and Details BindingDB Entry DOI: 10.7270/Q20V8H1X
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448073 (US10689390, Compound 23 | US11319326, Compound 23) Show SMILES CCOC(=O)CC1N=C(c2cc(OC)ccc2-c2cn(C)c(=O)cc12)c1c(F)cccc1F |c:7| Show InChI InChI=1S/C25H22F2N2O4/c1-4-33-23(31)12-21-16-11-22(30)29(2)13-18(16)15-9-8-14(32-3)10-17(15)25(28-21)24-19(26)6-5-7-20(24)27/h5-11,13,21H,4,12H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
JUBILANT BIOSYS LIMITED US Patent					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				US Patent US10689390 (2020) BindingDB Entry DOI: 10.7270/Q25B05JV
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448086 (US10689395, Compound m | US11267820, Compound m) Show SMILES CCNC(=O)CC1N=C(c2nc(C)sc2-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1 |c:7| Show InChI InChI=1S/C22H21ClN4O2S/c1-4-24-18(28)10-17-15-9-19(29)27(3)11-16(15)22-21(25-12(2)30-22)20(26-17)13-5-7-14(23)8-6-13/h5-9,11,17H,4,10H2,1-3H3,(H,24,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
JUBILANT BIOSYS LIMITED US Patent					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				US Patent US10689395 (2020) BindingDB Entry DOI: 10.7270/Q21J9DTK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448094 (US10689395, Compound ll | US11267820, Compound ll) Show SMILES CCNC(=O)CC1OC(c2c(cnn2C)-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C22H23ClN4O3/c1-4-24-19(28)10-18-15-9-20(29)26(2)12-17(15)16-11-25-27(3)21(16)22(30-18)13-5-7-14(23)8-6-13/h5-9,11-12,18,22H,4,10H2,1-3H3,(H,24,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
JUBILANT BIOSYS LIMITED US Patent					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				US Patent US10689395 (2020) BindingDB Entry DOI: 10.7270/Q21J9DTK
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 1 (Homo sapiens (Human))	BDBM247344 (US9447091, 131) Show SMILES CC(=O)Nc1cc(cc(c1)-n1cnc2cc(cnc12)-c1cnn(C)c1)-c1ccc(F)cc1F Show InChI InChI=1S/C24H18F2N6O/c1-14(33)30-19-5-15(21-4-3-18(25)8-22(21)26)6-20(9-19)32-13-28-23-7-16(10-27-24(23)32)17-11-29-31(2)12-17/h3-13H,1-2H3,(H,30,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
ORION CORPORATION US Patent					Assay Description Compounds were screened in the TR-FRET assay with FGFR1 kinase. 5 ng of FGFR1 [Upstate, USA] kinase was used for assay. The compound was incubated wi...				US Patent US9447091 (2016) BindingDB Entry DOI: 10.7270/Q2TM792J
					More data for this Ligand-Target Pair
Histone deacetylase 1/11/4/6/8 (Homo sapiens (Human))	BDBM65471 (Quinolone-based HDAC inhibitor 4j) Show SMILES ONC(=O)CCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2ccccc12 Show InChI InChI=1S/C22H20N4O4S/c27-19(25-30)11-5-6-12-26-13-15(20(28)14-7-1-3-9-17(14)26)21(29)24-22-23-16-8-2-4-10-18(16)31-22/h1-4,7-10,13,30H,5-6,11-12H2,(H,25,27)(H,23,24,29)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Orchid Chemicals & Pharmaceuticals Limited					Assay Description Histone Deacetylase (HDAC) Inhibition Assay using Boc-Lys(Ac)-AMC Substrate: Inhibition of HDAC has been implicated to modulate transcription and to ...				J Enzyme Inhib Med Chem 29: 555-62 (2014) Article DOI: 10.3109/14756366.2013.827675 BindingDB Entry DOI: 10.7270/Q22J6916
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [44-168] (Homo sapiens (Human))	BDBM448074 (US10689390, Compound 25 | US11319326, Compound 25) Show SMILES CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2cn(C)c(=O)cc12 |t:7| Show InChI InChI=1S/C25H24ClN3O3/c1-4-27-23(30)13-22-19-12-24(31)29(2)14-21(19)18-10-9-17(32-3)11-20(18)25(28-22)15-5-7-16(26)8-6-15/h5-12,14,22H,4,13H2,1-3H3,(H,27,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				Citation and Details BindingDB Entry DOI: 10.7270/Q20C4ZZ2
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448074 (US10689390, Compound 25 | US11319326, Compound 25) Show SMILES CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2cn(C)c(=O)cc12 |t:7| Show InChI InChI=1S/C25H24ClN3O3/c1-4-27-23(30)13-22-19-12-24(31)29(2)14-21(19)18-10-9-17(32-3)11-20(18)25(28-22)15-5-7-16(26)8-6-15/h5-12,14,22H,4,13H2,1-3H3,(H,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
JUBILANT BIOSYS LIMITED US Patent					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				US Patent US10689390 (2020) BindingDB Entry DOI: 10.7270/Q25B05JV
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 1 (Homo sapiens (Human))	BDBM247340 (US9447091, 112) Show SMILES CC(=O)Nc1cc(cc(c1)-n1cnc2cc(ccc12)-c1cn(CCC(C)(C)O)nn1)-n1cccc1 Show InChI InChI=1S/C26H27N7O2/c1-18(34)28-20-13-21(31-9-4-5-10-31)15-22(14-20)33-17-27-23-12-19(6-7-25(23)33)24-16-32(30-29-24)11-8-26(2,3)35/h4-7,9-10,12-17,35H,8,11H2,1-3H3,(H,28,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
ORION CORPORATION US Patent					Assay Description Compounds were screened in the TR-FRET assay with FGFR1 kinase. 5 ng of FGFR1 [Upstate, USA] kinase was used for assay. The compound was incubated wi...				US Patent US9447091 (2016) BindingDB Entry DOI: 10.7270/Q2TM792J
					More data for this Ligand-Target Pair
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM556400 (4-(3-(4-(((2-(4′-chloro-[1,1′-biphenyl...) Show SMILES ONC(=O)c1ccc(CCCN2CCC(CNC3CC3c3ccc(cc3)-c3ccc(Cl)cc3)CC2)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description LSD1 enzyme was produced in house. Tranylcypromine (TCP), LSD1 inhibitor was procured from Selleckchem. LSD1 enzyme, TCP and Biotinylated peptide sub...				Citation and Details BindingDB Entry DOI: 10.7270/Q2NS0Z4T
					More data for this Ligand-Target Pair
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM556509 (N-(2-aminophenyl)-4-((4-((((1R,2S)-2-phenylcyclopr...) Show SMILES Nc1ccccc1NC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description LSD1 enzyme was produced in house. Tranylcypromine (TCP), LSD1 inhibitor was procured from Selleckchem. LSD1 enzyme, TCP and Biotinylated peptide sub...				Citation and Details BindingDB Entry DOI: 10.7270/Q2NS0Z4T
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448075 (US10689395, Compound e | US11267820, Compound e) Show SMILES Cc1sc-2c(c1C)C(=NC(CC(N)=O)c1cc(=O)n(C)cc-21)c1ccc(Cl)cc1 |c:8| Show InChI InChI=1S/C22H20ClN3O2S/c1-11-12(2)29-22-16-10-26(3)19(28)8-15(16)17(9-18(24)27)25-21(20(11)22)13-4-6-14(23)7-5-13/h4-8,10,17H,9H2,1-3H3,(H2,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
JUBILANT BIOSYS LIMITED US Patent					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				US Patent US10689395 (2020) BindingDB Entry DOI: 10.7270/Q21J9DTK
					More data for this Ligand-Target Pair
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM556509 (N-(2-aminophenyl)-4-((4-((((1R,2S)-2-phenylcyclopr...) Show SMILES Nc1ccccc1NC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description LSD1 enzyme was produced in house. Tranylcypromine (TCP), LSD1 inhibitor was procured from Selleckchem. LSD1 enzyme, TCP and Biotinylated peptide sub...				Citation and Details BindingDB Entry DOI: 10.7270/Q2NS0Z4T
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448088 (US10689395, Compound t | US11267820, Compound t) Show SMILES CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ncc2-c2cn(C)c(=O)cc12 |t:7| Show InChI InChI=1S/C24H23ClN4O3/c1-4-26-21(30)11-20-16-10-23(31)29(2)13-19(16)18-12-27-22(32-3)9-17(18)24(28-20)14-5-7-15(25)8-6-14/h5-10,12-13,20H,4,11H2,1-3H3,(H,26,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
JUBILANT BIOSYS LIMITED US Patent					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				US Patent US10689395 (2020) BindingDB Entry DOI: 10.7270/Q21J9DTK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448092 (US10689395, Compound ee | US11267820, Compound ee) Show SMILES Cc1sc-2c(C(OC(CC(N)=O)c3cc(=O)n(C)cc-23)c2ccc(Cl)cc2)c1C Show InChI InChI=1S/C22H21ClN2O3S/c1-11-12(2)29-22-16-10-25(3)19(27)8-15(16)17(9-18(24)26)28-21(20(11)22)13-4-6-14(23)7-5-13/h4-8,10,17,21H,9H2,1-3H3,(H2,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
JUBILANT BIOSYS LIMITED US Patent					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				US Patent US10689395 (2020) BindingDB Entry DOI: 10.7270/Q21J9DTK
					More data for this Ligand-Target Pair
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM556400 (4-(3-(4-(((2-(4′-chloro-[1,1′-biphenyl...) Show SMILES ONC(=O)c1ccc(CCCN2CCC(CNC3CC3c3ccc(cc3)-c3ccc(Cl)cc3)CC2)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description LSD1 enzyme was produced in house. Tranylcypromine (TCP), LSD1 inhibitor was procured from Selleckchem. LSD1 enzyme, TCP and Biotinylated peptide sub...				Citation and Details BindingDB Entry DOI: 10.7270/Q2NS0Z4T
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50260078 (CHEMBL4095826 | US10689390, Compound 26 | US113193...) Show SMILES CCNC(=O)CC1N=C(C2CCCCC2)c2cc(OC)ccc2-c2cn(C)c(=O)cc12 |t:7| Show InChI InChI=1S/C25H31N3O3/c1-4-26-23(29)14-22-19-13-24(30)28(2)15-21(19)18-11-10-17(31-3)12-20(18)25(27-22)16-8-6-5-7-9-16/h10-13,15-16,22H,4-9,14H2,1-3H3,(H,26,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
JUBILANT BIOSYS LIMITED US Patent					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				US Patent US10689390 (2020) BindingDB Entry DOI: 10.7270/Q25B05JV
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448075 (US10689395, Compound e | US11267820, Compound e) Show SMILES Cc1sc-2c(c1C)C(=NC(CC(N)=O)c1cc(=O)n(C)cc-21)c1ccc(Cl)cc1 |c:8| Show InChI InChI=1S/C22H20ClN3O2S/c1-11-12(2)29-22-16-10-26(3)19(28)8-15(16)17(9-18(24)27)25-21(20(11)22)13-4-6-14(23)7-5-13/h4-8,10,17H,9H2,1-3H3,(H2,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				Citation and Details BindingDB Entry DOI: 10.7270/Q20V8H1X
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448088 (US10689395, Compound t | US11267820, Compound t) Show SMILES CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ncc2-c2cn(C)c(=O)cc12 |t:7| Show InChI InChI=1S/C24H23ClN4O3/c1-4-26-21(30)11-20-16-10-23(31)29(2)13-19(16)18-12-27-22(32-3)9-17(18)24(28-20)14-5-7-15(25)8-6-14/h5-10,12-13,20H,4,11H2,1-3H3,(H,26,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				Citation and Details BindingDB Entry DOI: 10.7270/Q20V8H1X
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM448092 (US10689395, Compound ee | US11267820, Compound ee) Show SMILES Cc1sc-2c(C(OC(CC(N)=O)c3cc(=O)n(C)cc-23)c2ccc(Cl)cc2)c1C Show InChI InChI=1S/C22H21ClN2O3S/c1-11-12(2)29-22-16-10-25(3)19(27)8-15(16)17(9-18(24)26)28-21(20(11)22)13-4-6-14(23)7-5-13/h4-8,10,17,21H,9H2,1-3H3,(H2,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...				Citation and Details BindingDB Entry DOI: 10.7270/Q20V8H1X
					More data for this Ligand-Target Pair

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