Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50540615'   

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 (Homo sapiens (Human))	BDBM50540615 (CHEMBL4638703) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCN1C(=O)C2=C(SC[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)NNC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@@H](CS2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O |r,t:36| Show InChI InChI=1S/C64H71N13O14S3.2C2HF3O2/c1-76(2)51-17-9-16-44-43(51)15-10-18-52(44)94(90,91)69-27-28-77-63(88)55-56(64(77)89)93-36-50(73-58(83)46(66)30-40-21-25-42(79)26-22-40)60(85)68-34-54(81)71-48(32-38-13-7-4-8-14-38)62(87)75-74-61(86)47(31-37-11-5-3-6-12-37)70-53(80)33-67-59(84)49(35-92-55)72-57(82)45(65)29-39-19-23-41(78)24-20-39;2*3-2(4,5)1(6)7/h3-26,45-50,69,78-79H,27-36,65-66H2,1-2H3,(H,67,84)(H,68,85)(H,70,80)(H,71,81)(H,72,82)(H,73,83)(H,74,86)(H,75,87);2*(H,6,7)/t45-,46-,47-,48-,49+,50+;;/m0../s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>3.33E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Chieti-Pescara "G. d'Annunzio" Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine human kappa opioid receptor expressed in CHO cell membranes after 1 hr by micro beta2 scintillation counting method				ACS Med Chem Lett 11: 720-726 (2020) Article DOI: 10.1021/acsmedchemlett.9b00569 BindingDB Entry DOI: 10.7270/Q2FR015W
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50540615 (CHEMBL4638703) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCN1C(=O)C2=C(SC[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)NNC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@@H](CS2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O |r,t:36| Show InChI InChI=1S/C64H71N13O14S3.2C2HF3O2/c1-76(2)51-17-9-16-44-43(51)15-10-18-52(44)94(90,91)69-27-28-77-63(88)55-56(64(77)89)93-36-50(73-58(83)46(66)30-40-21-25-42(79)26-22-40)60(85)68-34-54(81)71-48(32-38-13-7-4-8-14-38)62(87)75-74-61(86)47(31-37-11-5-3-6-12-37)70-53(80)33-67-59(84)49(35-92-55)72-57(82)45(65)29-39-19-23-41(78)24-20-39;2*3-2(4,5)1(6)7/h3-26,45-50,69,78-79H,27-36,65-66H2,1-2H3,(H,67,84)(H,68,85)(H,70,80)(H,71,81)(H,72,82)(H,73,83)(H,74,86)(H,75,87);2*(H,6,7)/t45-,46-,47-,48-,49+,50+;;/m0../s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	460	n/a	n/a	n/a	n/a
Universit£ di Chieti-Pescara "G. d'Annunzio" Curated by ChEMBL					Assay Description Agonist activity at human KOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay				ACS Med Chem Lett 11: 720-726 (2020) Article DOI: 10.1021/acsmedchemlett.9b00569 BindingDB Entry DOI: 10.7270/Q2FR015W
					More data for this Ligand-Target Pair