Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50019483'   

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
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50019483 (CHEMBL2373008 | NH2-Tyr-Gly-D-Trp-Phe-Leu-Arg-Arg-...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(O)=O |wU:4.4,79.83,54.56,8.8,97.102,wD:93.99,65.67,43.45,30.32,(24.46,-20.68,;24.12,-19.17,;22.65,-18.72,;25.25,-18.13,;24.92,-16.63,;26.05,-15.58,;27.52,-16.04,;27.86,-17.54,;28.65,-14.99,;28.31,-13.49,;26.84,-13.03,;25.6,-13.95,;24.35,-13.07,;24.8,-11.59,;24.02,-10.27,;24.77,-8.93,;26.31,-8.91,;27.1,-10.23,;26.34,-11.58,;30.12,-15.45,;31.25,-14.41,;30.91,-12.9,;32.72,-14.86,;33.85,-13.82,;35.32,-14.27,;35.66,-15.78,;36.45,-13.23,;37.92,-13.69,;39.06,-12.64,;38.72,-11.14,;40.53,-13.1,;40.87,-14.6,;41.66,-12.05,;43.13,-12.51,;44.26,-11.47,;45.73,-11.92,;46.07,-13.43,;47.54,-13.88,;44.94,-14.47,;43.47,-14.01,;23.44,-16.17,;23.11,-14.67,;22.31,-17.21,;20.84,-16.76,;20.5,-15.25,;21.64,-14.21,;21.3,-12.71,;22.43,-11.66,;22.09,-10.16,;23.22,-9.12,;20.62,-9.7,;19.71,-17.8,;20.05,-19.3,;18.24,-17.34,;17.11,-18.39,;17.45,-19.89,;16.32,-20.94,;16.66,-22.44,;15.53,-23.48,;15.87,-24.99,;14.73,-26.03,;17.34,-25.44,;15.64,-17.93,;15.3,-16.43,;14.51,-18.98,;13.04,-18.52,;11.91,-19.56,;10.44,-19.11,;9.94,-17.65,;8.4,-17.67,;7.94,-19.14,;6.55,-19.78,;6.4,-21.32,;7.66,-22.21,;9.06,-21.56,;9.2,-20.03,;12.7,-17.02,;11.23,-16.56,;13.83,-15.97,;13.49,-14.47,;12.02,-14.01,;11.68,-12.51,;10.21,-12.05,;9.87,-10.55,;8.4,-10.09,;8.06,-8.59,;7.27,-11.14,;14.62,-13.43,;16.09,-13.88,;14.28,-11.92,;12.87,-11.31,;13.01,-9.78,;14.51,-9.44,;15.3,-10.77,;16.83,-10.91,;17.48,-12.31,;17.72,-9.65,;19.25,-9.79,;20.14,-8.53,;21.68,-8.68,;22.57,-7.42,;24.1,-7.56,;24.99,-6.3,;19.9,-11.19,;19.01,-12.45,;21.43,-11.33,)| Show InChI InChI=1S/C70H103N23O13/c1-39(2)31-53(91-63(101)54(33-41-35-82-47-15-5-3-13-44(41)47)86-58(96)38-84-57(95)37-85-59(97)46(72)32-40-22-24-43(94)25-23-40)62(100)88-49(18-9-27-79-68(73)74)60(98)87-50(19-10-28-80-69(75)76)61(99)92-55(34-42-36-83-48-16-6-4-14-45(42)48)64(102)89-51(20-11-29-81-70(77)78)66(104)93-30-12-21-56(93)65(103)90-52(67(105)106)17-7-8-26-71/h3-6,13-16,22-25,35-36,39,46,49-56,82-83,94H,7-12,17-21,26-34,37-38,71-72H2,1-2H3,(H,84,95)(H,85,97)(H,86,96)(H,87,98)(H,88,100)(H,89,102)(H,90,103)(H,91,101)(H,92,99)(H,105,106)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t46-,49-,50-,51-,52-,53-,54+,55+,56+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of [3H]-bremazocine binding to Opioid receptor kappa 1 in guinea pig cerebellum membrane homogenates.				J Med Chem 29: 1913-7 (1986) BindingDB Entry DOI: 10.7270/Q2Z89BCJ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50019483 (CHEMBL2373008 | NH2-Tyr-Gly-D-Trp-Phe-Leu-Arg-Arg-...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(O)=O |wU:4.4,79.83,54.56,8.8,97.102,wD:93.99,65.67,43.45,30.32,(24.46,-20.68,;24.12,-19.17,;22.65,-18.72,;25.25,-18.13,;24.92,-16.63,;26.05,-15.58,;27.52,-16.04,;27.86,-17.54,;28.65,-14.99,;28.31,-13.49,;26.84,-13.03,;25.6,-13.95,;24.35,-13.07,;24.8,-11.59,;24.02,-10.27,;24.77,-8.93,;26.31,-8.91,;27.1,-10.23,;26.34,-11.58,;30.12,-15.45,;31.25,-14.41,;30.91,-12.9,;32.72,-14.86,;33.85,-13.82,;35.32,-14.27,;35.66,-15.78,;36.45,-13.23,;37.92,-13.69,;39.06,-12.64,;38.72,-11.14,;40.53,-13.1,;40.87,-14.6,;41.66,-12.05,;43.13,-12.51,;44.26,-11.47,;45.73,-11.92,;46.07,-13.43,;47.54,-13.88,;44.94,-14.47,;43.47,-14.01,;23.44,-16.17,;23.11,-14.67,;22.31,-17.21,;20.84,-16.76,;20.5,-15.25,;21.64,-14.21,;21.3,-12.71,;22.43,-11.66,;22.09,-10.16,;23.22,-9.12,;20.62,-9.7,;19.71,-17.8,;20.05,-19.3,;18.24,-17.34,;17.11,-18.39,;17.45,-19.89,;16.32,-20.94,;16.66,-22.44,;15.53,-23.48,;15.87,-24.99,;14.73,-26.03,;17.34,-25.44,;15.64,-17.93,;15.3,-16.43,;14.51,-18.98,;13.04,-18.52,;11.91,-19.56,;10.44,-19.11,;9.94,-17.65,;8.4,-17.67,;7.94,-19.14,;6.55,-19.78,;6.4,-21.32,;7.66,-22.21,;9.06,-21.56,;9.2,-20.03,;12.7,-17.02,;11.23,-16.56,;13.83,-15.97,;13.49,-14.47,;12.02,-14.01,;11.68,-12.51,;10.21,-12.05,;9.87,-10.55,;8.4,-10.09,;8.06,-8.59,;7.27,-11.14,;14.62,-13.43,;16.09,-13.88,;14.28,-11.92,;12.87,-11.31,;13.01,-9.78,;14.51,-9.44,;15.3,-10.77,;16.83,-10.91,;17.48,-12.31,;17.72,-9.65,;19.25,-9.79,;20.14,-8.53,;21.68,-8.68,;22.57,-7.42,;24.1,-7.56,;24.99,-6.3,;19.9,-11.19,;19.01,-12.45,;21.43,-11.33,)| Show InChI InChI=1S/C70H103N23O13/c1-39(2)31-53(91-63(101)54(33-41-35-82-47-15-5-3-13-44(41)47)86-58(96)38-84-57(95)37-85-59(97)46(72)32-40-22-24-43(94)25-23-40)62(100)88-49(18-9-27-79-68(73)74)60(98)87-50(19-10-28-80-69(75)76)61(99)92-55(34-42-36-83-48-16-6-4-14-45(42)48)64(102)89-51(20-11-29-81-70(77)78)66(104)93-30-12-21-56(93)65(103)90-52(67(105)106)17-7-8-26-71/h3-6,13-16,22-25,35-36,39,46,49-56,82-83,94H,7-12,17-21,26-34,37-38,71-72H2,1-2H3,(H,84,95)(H,85,97)(H,86,96)(H,87,98)(H,88,100)(H,89,102)(H,90,103)(H,91,101)(H,92,99)(H,105,106)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t46-,49-,50-,51-,52-,53-,54+,55+,56+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the agonistic activity against Opioid receptor kappa 1 in rabbit vas deferens.				J Med Chem 29: 1913-7 (1986) BindingDB Entry DOI: 10.7270/Q2Z89BCJ
					More data for this Ligand-Target Pair