Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50009246   

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
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50526575 (CHEMBL4456012) Show SMILES [H][C@@]12CC[C@@H](C[C@@]11CCN([C@@H]2Cc2ccc(OC)cc12)S(=O)(=O)c1ccccc1)N(C)C(=O)\C=C\c1ccoc1 |r,THB:20:9:12.19.11:1| Show InChI InChI=1S/C31H34N2O5S/c1-32(30(34)13-8-22-14-17-38-21-22)24-10-12-27-29-18-23-9-11-25(37-2)19-28(23)31(27,20-24)15-16-33(29)39(35,36)26-6-4-3-5-7-26/h3-9,11,13-14,17,19,21,24,27,29H,10,12,15-16,18,20H2,1-2H3/b13-8+/t24-,27-,29+,31-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010 BindingDB Entry DOI: 10.7270/Q2GB27HS
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50526577 (CHEMBL4457194) Show SMILES [H][C@@]12CC[C@H](C[C@@]11CCN([C@@H]2Cc2ccc(OC)cc12)S(=O)(=O)c1ccccc1)N(C)C(=O)\C=C\c1ccoc1 |r,THB:20:9:12.19.11:1| Show InChI InChI=1S/C31H34N2O5S/c1-32(30(34)13-8-22-14-17-38-21-22)24-10-12-27-29-18-23-9-11-25(37-2)19-28(23)31(27,20-24)15-16-33(29)39(35,36)26-6-4-3-5-7-26/h3-9,11,13-14,17,19,21,24,27,29H,10,12,15-16,18,20H2,1-2H3/b13-8+/t24-,27+,29-,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010 BindingDB Entry DOI: 10.7270/Q2GB27HS
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50526573 (CHEMBL4448949) Show SMILES COc1ccc2C[C@H]3N(CC[C@@]4(C[C@@H](CC=C34)N(C)C(=O)\C=C\c3ccoc3)c2c1)S(=O)(=O)c1ccccc1 |r,t:15,THB:30:8:5.28.6:16| Show InChI InChI=1S/C31H32N2O5S/c1-32(30(34)13-8-22-14-17-38-21-22)24-10-12-27-29-18-23-9-11-25(37-2)19-28(23)31(27,20-24)15-16-33(29)39(35,36)26-6-4-3-5-7-26/h3-9,11-14,17,19,21,24,29H,10,15-16,18,20H2,1-2H3/b13-8+/t24-,29-,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010 BindingDB Entry DOI: 10.7270/Q2GB27HS
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50526576 (CHEMBL4588327) Show SMILES CN([C@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1)C(=O)\C=C\c1ccoc1 |r,t:9,THB:19:18:9.10.8:5| Show InChI InChI=1S/C30H36N2O5S/c1-31(28(33)12-11-22-14-18-37-21-22)24-13-15-30(34)27-19-23-7-5-6-10-26(23)29(30,20-24)16-17-32(27)38(35,36)25-8-3-2-4-9-25/h2-4,8-9,11-12,14,18,21,24,27,34H,5-7,10,13,15-17,19-20H2,1H3/b12-11+/t24-,27+,29+,30+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010 BindingDB Entry DOI: 10.7270/Q2GB27HS
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50230031 (CHEMBL4080914) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C31H32N2O7S/c1-32(26(34)11-8-20-13-17-39-19-20)23-12-14-31(35)25-18-21-9-10-24(38-2)28-27(21)30(31,29(23)40-28)15-16-33(25)41(36,37)22-6-4-3-5-7-22/h3-11,13,17,19,23,25,29,35H,12,14-16,18H2,1-2H3/b11-8+/t23-,25-,29+,30+,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010 BindingDB Entry DOI: 10.7270/Q2GB27HS
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50526571 (CHEMBL4467858) Show SMILES CN([C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1)C(=O)\C=C\c1ccoc1 |r,THB:19:18:9.14.8:5| Show InChI InChI=1S/C30H32N2O5S/c1-31(28(33)12-11-22-14-18-37-21-22)24-13-15-30(34)27-19-23-7-5-6-10-26(23)29(30,20-24)16-17-32(27)38(35,36)25-8-3-2-4-9-25/h2-12,14,18,21,24,27,34H,13,15-17,19-20H2,1H3/b12-11+/t24-,27+,29+,30+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010 BindingDB Entry DOI: 10.7270/Q2GB27HS
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50269655 (CHEMBL4098948) Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1S(=O)(=O)c1ccccc1)C[C@H](CC[C@@]23O)N(C)C(=O)\C=C\c1ccoc1 |r,THB:15:14:3.10.2:28| Show InChI InChI=1S/C31H34N2O6S/c1-32(29(34)11-8-22-13-17-39-21-22)24-12-14-31(35)28-18-23-9-10-25(38-2)19-27(23)30(31,20-24)15-16-33(28)40(36,37)26-6-4-3-5-7-26/h3-11,13,17,19,21,24,28,35H,12,14-16,18,20H2,1-2H3/b11-8+/t24-,28+,30+,31+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010 BindingDB Entry DOI: 10.7270/Q2GB27HS
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50269657 (CHEMBL4070275) Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1S(=O)(=O)c1ccccc1)C[C@@H](CC[C@@]23O)N(C)C(=O)\C=C\c1ccoc1 |r,THB:15:14:3.10.2:28| Show InChI InChI=1S/C31H34N2O6S/c1-32(29(34)11-8-22-13-17-39-21-22)24-12-14-31(35)28-18-23-9-10-25(38-2)19-27(23)30(31,20-24)15-16-33(28)40(36,37)26-6-4-3-5-7-26/h3-11,13,17,19,21,24,28,35H,12,14-16,18,20H2,1-2H3/b11-8+/t24-,28-,30-,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010 BindingDB Entry DOI: 10.7270/Q2GB27HS
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50526574 (CHEMBL4454088) Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1)C(=O)\C=C\c1ccoc1 |r,THB:19:18:9.14.8:5| Show InChI InChI=1S/C30H32N2O5S/c1-31(28(33)12-11-22-14-18-37-21-22)24-13-15-30(34)27-19-23-7-5-6-10-26(23)29(30,20-24)16-17-32(27)38(35,36)25-8-3-2-4-9-25/h2-12,14,18,21,24,27,34H,13,15-17,19-20H2,1H3/b12-11+/t24-,27-,29-,30-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	461	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010 BindingDB Entry DOI: 10.7270/Q2GB27HS
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50526572 (CHEMBL4442127) Show SMILES COc1ccc2C[C@H]3N(CC[C@@]4(C[C@H](CC=C34)N(C)C(=O)\C=C\c3ccoc3)c2c1)S(=O)(=O)c1ccccc1 |r,t:15,THB:30:8:5.28.6:16| Show InChI InChI=1S/C31H32N2O5S/c1-32(30(34)13-8-22-14-17-38-21-22)24-10-12-27-29-18-23-9-11-25(37-2)19-28(23)31(27,20-24)15-16-33(29)39(35,36)26-6-4-3-5-7-26/h3-9,11-14,17,19,21,24,29H,10,15-16,18,20H2,1-2H3/b13-8+/t24-,29+,31-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	502	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010 BindingDB Entry DOI: 10.7270/Q2GB27HS
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50526570 (CHEMBL4591451) Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1)C(=O)\C=C\c1ccoc1 |r,t:9,THB:19:18:9.10.8:5| Show InChI InChI=1S/C30H36N2O5S/c1-31(28(33)12-11-22-14-18-37-21-22)24-13-15-30(34)27-19-23-7-5-6-10-26(23)29(30,20-24)16-17-32(27)38(35,36)25-8-3-2-4-9-25/h2-4,8-9,11-12,14,18,21,24,27,34H,5-7,10,13,15-17,19-20H2,1H3/b12-11+/t24-,27-,29-,30-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010 BindingDB Entry DOI: 10.7270/Q2GB27HS
					More data for this Ligand-Target Pair