Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50019487'   

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))	BDBM50019487 (CHEMBL2373013 | NH2-Tyr-D-Trp-Gly-D-Trp-Leu-Arg-Ar...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=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:103.111,4.4,26.40,89.95,64.68,8.8,wD:75.79,53.57,107.114,40.44,(34.18,-21.17,;33.84,-19.67,;32.37,-19.21,;34.97,-18.62,;34.63,-17.12,;35.76,-16.08,;37.23,-16.53,;37.57,-18.04,;38.36,-15.49,;38.02,-13.99,;36.55,-13.53,;35.32,-14.45,;34.06,-13.56,;34.52,-12.09,;33.73,-10.77,;34.49,-9.42,;36.03,-9.4,;36.81,-10.73,;36.06,-12.07,;39.83,-15.95,;40.97,-14.9,;40.63,-13.4,;42.44,-15.36,;43.57,-14.31,;45.04,-14.77,;45.38,-16.27,;46.17,-13.73,;45.83,-12.22,;44.36,-11.77,;43.12,-12.69,;41.87,-11.8,;42.32,-10.33,;41.54,-9,;42.29,-7.66,;43.83,-7.64,;44.62,-8.96,;43.86,-10.31,;47.64,-14.18,;48.77,-13.14,;48.43,-11.64,;50.24,-13.59,;50.58,-15.1,;51.37,-12.55,;52.84,-13.01,;53.97,-11.96,;55.44,-12.42,;55.78,-13.92,;57.25,-14.38,;54.65,-14.97,;53.18,-14.51,;33.16,-16.66,;32.82,-15.16,;32.03,-17.71,;30.56,-17.25,;30.22,-15.75,;31.35,-14.7,;31.01,-13.2,;32.14,-12.16,;31.8,-10.66,;32.93,-9.61,;30.33,-10.2,;29.43,-18.3,;29.77,-19.8,;27.96,-17.84,;26.83,-18.88,;27.16,-20.39,;26.03,-21.43,;26.37,-22.93,;25.24,-23.98,;25.58,-25.48,;24.45,-26.53,;27.05,-25.94,;25.35,-18.43,;25.02,-16.93,;24.22,-19.47,;22.75,-19.02,;21.62,-20.06,;20.15,-19.6,;19.66,-18.14,;18.12,-18.16,;17.66,-19.63,;16.26,-20.28,;16.12,-21.81,;17.38,-22.7,;18.78,-22.06,;18.92,-20.52,;22.41,-17.51,;20.94,-17.06,;23.54,-16.47,;23.21,-14.97,;21.73,-14.51,;21.4,-13.01,;19.92,-12.55,;19.59,-11.05,;18.11,-10.59,;17.78,-9.09,;16.98,-11.64,;24.34,-13.92,;24,-12.42,;25.81,-14.38,;26.3,-15.84,;27.84,-15.82,;28.3,-14.35,;27.04,-13.46,;27.02,-11.92,;25.68,-11.16,;28.35,-11.13,;28.33,-9.59,;29.65,-8.8,;29.63,-7.26,;30.95,-6.48,;30.93,-4.94,;32.26,-4.15,;26.98,-8.84,;25.66,-9.62,;26.96,-7.3,)| Show InChI InChI=1S/C79H110N24O13/c1-44(2)35-61(101-72(111)63(38-47-41-92-55-19-7-4-16-51(47)55)95-66(105)43-94-68(107)62(37-46-40-91-54-18-6-3-15-50(46)54)100-67(106)53(81)36-45-26-28-49(104)29-27-45)71(110)97-57(22-11-31-88-77(82)83)69(108)96-58(23-12-32-89-78(84)85)70(109)102-64(39-48-42-93-56-20-8-5-17-52(48)56)73(112)98-59(24-13-33-90-79(86)87)75(114)103-34-14-25-65(103)74(113)99-60(76(115)116)21-9-10-30-80/h3-8,15-20,26-29,40-42,44,53,57-65,91-93,104H,9-14,21-25,30-39,43,80-81H2,1-2H3,(H,94,107)(H,95,105)(H,96,108)(H,97,110)(H,98,112)(H,99,113)(H,100,106)(H,101,111)(H,102,109)(H,115,116)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/t53-,57-,58-,59-,60-,61-,62+,63+,64+,65+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	24	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))	BDBM50019487 (CHEMBL2373013 | NH2-Tyr-D-Trp-Gly-D-Trp-Leu-Arg-Ar...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=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:103.111,4.4,26.40,89.95,64.68,8.8,wD:75.79,53.57,107.114,40.44,(34.18,-21.17,;33.84,-19.67,;32.37,-19.21,;34.97,-18.62,;34.63,-17.12,;35.76,-16.08,;37.23,-16.53,;37.57,-18.04,;38.36,-15.49,;38.02,-13.99,;36.55,-13.53,;35.32,-14.45,;34.06,-13.56,;34.52,-12.09,;33.73,-10.77,;34.49,-9.42,;36.03,-9.4,;36.81,-10.73,;36.06,-12.07,;39.83,-15.95,;40.97,-14.9,;40.63,-13.4,;42.44,-15.36,;43.57,-14.31,;45.04,-14.77,;45.38,-16.27,;46.17,-13.73,;45.83,-12.22,;44.36,-11.77,;43.12,-12.69,;41.87,-11.8,;42.32,-10.33,;41.54,-9,;42.29,-7.66,;43.83,-7.64,;44.62,-8.96,;43.86,-10.31,;47.64,-14.18,;48.77,-13.14,;48.43,-11.64,;50.24,-13.59,;50.58,-15.1,;51.37,-12.55,;52.84,-13.01,;53.97,-11.96,;55.44,-12.42,;55.78,-13.92,;57.25,-14.38,;54.65,-14.97,;53.18,-14.51,;33.16,-16.66,;32.82,-15.16,;32.03,-17.71,;30.56,-17.25,;30.22,-15.75,;31.35,-14.7,;31.01,-13.2,;32.14,-12.16,;31.8,-10.66,;32.93,-9.61,;30.33,-10.2,;29.43,-18.3,;29.77,-19.8,;27.96,-17.84,;26.83,-18.88,;27.16,-20.39,;26.03,-21.43,;26.37,-22.93,;25.24,-23.98,;25.58,-25.48,;24.45,-26.53,;27.05,-25.94,;25.35,-18.43,;25.02,-16.93,;24.22,-19.47,;22.75,-19.02,;21.62,-20.06,;20.15,-19.6,;19.66,-18.14,;18.12,-18.16,;17.66,-19.63,;16.26,-20.28,;16.12,-21.81,;17.38,-22.7,;18.78,-22.06,;18.92,-20.52,;22.41,-17.51,;20.94,-17.06,;23.54,-16.47,;23.21,-14.97,;21.73,-14.51,;21.4,-13.01,;19.92,-12.55,;19.59,-11.05,;18.11,-10.59,;17.78,-9.09,;16.98,-11.64,;24.34,-13.92,;24,-12.42,;25.81,-14.38,;26.3,-15.84,;27.84,-15.82,;28.3,-14.35,;27.04,-13.46,;27.02,-11.92,;25.68,-11.16,;28.35,-11.13,;28.33,-9.59,;29.65,-8.8,;29.63,-7.26,;30.95,-6.48,;30.93,-4.94,;32.26,-4.15,;26.98,-8.84,;25.66,-9.62,;26.96,-7.3,)| Show InChI InChI=1S/C79H110N24O13/c1-44(2)35-61(101-72(111)63(38-47-41-92-55-19-7-4-16-51(47)55)95-66(105)43-94-68(107)62(37-46-40-91-54-18-6-3-15-50(46)54)100-67(106)53(81)36-45-26-28-49(104)29-27-45)71(110)97-57(22-11-31-88-77(82)83)69(108)96-58(23-12-32-89-78(84)85)70(109)102-64(39-48-42-93-56-20-8-5-17-52(48)56)73(112)98-59(24-13-33-90-79(86)87)75(114)103-34-14-25-65(103)74(113)99-60(76(115)116)21-9-10-30-80/h3-8,15-20,26-29,40-42,44,53,57-65,91-93,104H,9-14,21-25,30-39,43,80-81H2,1-2H3,(H,94,107)(H,95,105)(H,96,108)(H,97,110)(H,98,112)(H,99,113)(H,100,106)(H,101,111)(H,102,109)(H,115,116)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/t53-,57-,58-,59-,60-,61-,62+,63+,64+,65+/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