Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 5467   

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
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM21244 (2-[(1S,2S,5S)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...) Show SMILES CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1 Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	0.510	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 620-32 (2004) Article DOI: 10.1124/jpet.103.062836 BindingDB Entry DOI: 10.7270/Q2N0154R
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM21244 (2-[(1S,2S,5S)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...) Show SMILES CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1 Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	0.540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 620-32 (2004) Article DOI: 10.1124/jpet.103.062836 BindingDB Entry DOI: 10.7270/Q2N0154R
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM21244 (2-[(1S,2S,5S)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...) Show SMILES CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1 Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	1.15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 620-32 (2004) Article DOI: 10.1124/jpet.103.062836 BindingDB Entry DOI: 10.7270/Q2N0154R
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM86515 (CAS_1972-08-3 | NSC_16078 | THC, delta 9 | US94161...) Show SMILES CCCCCc1cc(O)c2C3C=C(C)CCC3C(C)(C)Oc2c1 |t:11| Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	13.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 620-32 (2004) Article DOI: 10.1124/jpet.103.062836 BindingDB Entry DOI: 10.7270/Q2N0154R
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM86515 (CAS_1972-08-3 | NSC_16078 | THC, delta 9 | US94161...) Show SMILES CCCCCc1cc(O)c2C3C=C(C)CCC3C(C)(C)Oc2c1 |t:11| Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	22.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 620-32 (2004) Article DOI: 10.1124/jpet.103.062836 BindingDB Entry DOI: 10.7270/Q2N0154R
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM86514 (BAY 59-3074 | CAS_406205-74-1 | CHEMBL1354658) Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc(Oc2cccc(c2C#N)C(F)(F)F)c1 Show InChI InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	45.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 620-32 (2004) Article DOI: 10.1124/jpet.103.062836 BindingDB Entry DOI: 10.7270/Q2N0154R
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM86514 (BAY 59-3074 | CAS_406205-74-1 | CHEMBL1354658) Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc(Oc2cccc(c2C#N)C(F)(F)F)c1 Show InChI InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	55.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 620-32 (2004) Article DOI: 10.1124/jpet.103.062836 BindingDB Entry DOI: 10.7270/Q2N0154R
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM86515 (CAS_1972-08-3 | NSC_16078 | THC, delta 9 | US94161...) Show SMILES CCCCCc1cc(O)c2C3C=C(C)CCC3C(C)(C)Oc2c1 |t:11| Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	69.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 620-32 (2004) Article DOI: 10.1124/jpet.103.062836 BindingDB Entry DOI: 10.7270/Q2N0154R
					More data for this Ligand-Target Pair