Compile Data Set for Download or QSAR

Found 2095 hits with Last Name = 'shoichet' and Initial = 'bk'   

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
Histamine H1 receptor (Homo sapiens (Human))	BDBM50281817 (CHEMBL1712377) Show SMILES O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1nccs1 Show InChI InChI=1S/C17H22N4OS/c22-16(19-17-18-7-13-23-17)6-8-20-9-11-21(12-10-20)14-15-4-2-1-3-5-15/h1-5,7,13H,6,8-12,14H2,(H,18,19,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method				J Med Chem 61: 6830-6845 (2018) Article DOI: 10.1021/acs.jmedchem.8b00718 BindingDB Entry DOI: 10.7270/Q2BG2RJK
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579543 (US11484525, Compound DD-144-ANTAGONIST-Covalent) Show SMILES CN(C)[C@H](CNC(=O)NCCN1C(=O)C=CC1=O)Cc1c(C)cc(O)cc1C |r,c:14| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.930	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM82070 (CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...) Show SMILES CN1CCC[C@H]1c1cccnc1 |r| Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Displacement of [3H]cytisine from alpha4beta2 nAChR expressed in human recombinant SH-SY5Y cell membranes after 120 mins				J Med Chem 60: 9239-9250 (2017) Article DOI: 10.1021/acs.jmedchem.7b01113 BindingDB Entry DOI: 10.7270/Q2445PW2
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 5A (Homo sapiens (Human))	BDBM50585913 (CHEMBL5093295) Show SMILES Clc1ccc(CNC[C@H]2CCn3ccnc3C2)c2ncccc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02031 BindingDB Entry DOI: 10.7270/Q2G73JM6
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50246607 (CHEMBL4083241) Show SMILES C(OC1CCCNC1)c1cccnc1 Show InChI InChI=1S/C11H16N2O/c1-3-10(7-12-5-1)9-14-11-4-2-6-13-8-11/h1,3,5,7,11,13H,2,4,6,8-9H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Displacement of [3H]cytisine from alpha4beta2 nAChR expressed in human recombinant SH-SY5Y cell membranes after 120 mins				J Med Chem 60: 9239-9250 (2017) Article DOI: 10.1021/acs.jmedchem.7b01113 BindingDB Entry DOI: 10.7270/Q2445PW2
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50048866 (1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...) Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12 Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocin from the Sigma1 receptor				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9 BindingDB Entry DOI: 10.7270/Q29Z984K
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocin from the Sigma1 receptor				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9 BindingDB Entry DOI: 10.7270/Q29Z984K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 4C (Homo sapiens (Human))	BDBM26113 (2,4 PDCA | cid_10365 | pyridine carboxylate, 6a | ...) Show SMILES OC(=O)c1ccnc(c1)C(O)=O Show InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using A...				J Med Chem 59: 1580-98 (2016) Article DOI: 10.1021/acs.jmedchem.5b01527 BindingDB Entry DOI: 10.7270/Q2P84DRX
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 5A (Homo sapiens (Human))	BDBM50585914 (CHEMBL5079273) Show SMILES Clc1ccc(CNCCc2cccnc2)c2ncccc12 Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-5-CT from human 5-HT5A receptor at 1 uM incubated for 2 hr by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02031 BindingDB Entry DOI: 10.7270/Q2G73JM6
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50048866 (1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...) Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12 Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Displacement of [3H]-DTG from the Sigma2 receptor				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9 BindingDB Entry DOI: 10.7270/Q29Z984K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 5A (Homo sapiens (Human))	BDBM50585912 (CHEMBL5075486) Show SMILES Clc1ccc(CNC[C@@H]2CCCS(=O)(=O)C2)c2ncccc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02031 BindingDB Entry DOI: 10.7270/Q2G73JM6
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579540 (US11484525, Compound DD-120-D1-covalent-compound) Show SMILES CN(C)[C@H](CNC(=O)NCCN1C(=O)C=CC1=O)Cc1ccc(O)cc1 |r,c:14| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579486 (US11484525, Compound Naloxone) Show SMILES Oc1ccc2C[C@H]3N(CC=C)[C]45=CC(=O)[C@@H]6Oc1c2[C@]6(C4)[C@]35O |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	US Patent	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 5A (Homo sapiens (Human))	BDBM50585909 (CHEMBL5089996) Show SMILES CN1CC[C@H](CNCc2ccc(Cl)c3cccnc23)CC1=O |r| Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02031 BindingDB Entry DOI: 10.7270/Q2G73JM6
					More data for this Ligand-Target Pair
Mu-type opioid receptor [N127C] (Homo sapiens (Human))	BDBM579486 (US11484525, Compound Naloxone) Show SMILES Oc1ccc2C[C@H]3N(CC=C)[C]45=CC(=O)[C@@H]6Oc1c2[C@]6(C4)[C@]35O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MCE PC cid PC sid UniChem	US Patent	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Mu-type opioid receptor [N127C] (Homo sapiens (Human))	BDBM579538 (US11484525, Compound BD-131LR) Show SMILES CC(Cc1ccsc1)NC(=O)NC[C@H](Cc1c(C)cc(O)cc1C)N(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579515 (US11484525, Compound DD-88B-S) Show SMILES CC[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579541 (US11484525, Compound DD-138) Show SMILES CN(C)[C@H](CNC(=O)NCCCN1C(=O)C=CC1=O)Cc1ccc(O)cc1 |r,c:15| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50448377 (CHEMBL3121473) Show SMILES C[N+](C)(C)CC#CCOC1=NOCC1 |t:9| Show InChI InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	4.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liqu...				J Med Chem 60: 9239-9250 (2017) Article DOI: 10.1021/acs.jmedchem.7b01113 BindingDB Entry DOI: 10.7270/Q2445PW2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579544 (US11484525, Compound DD-158) Show SMILES C[C@@H](CN1C(=O)C=CC1=O)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C |r,c:6| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM462406 (US10780078, Compound DD 297A) Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@@]1(Cc2ccc(O)cc2C1)N(C)C Show InChI InChI=1S/C20H27N3O2S/c1-14(8-15-6-7-26-12-15)22-19(25)21-13-20(23(2)3)10-16-4-5-18(24)9-17(16)11-20/h4-7,9,12,14,24H,8,10-11,13H2,1-3H3,(H2,21,22,25)/t14-,20-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article US Patent	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...				Bioorg Med Chem Lett 5: 2707-12 (1995) Article DOI: 10.1016/0960-894X(95)00461-2 BindingDB Entry DOI: 10.7270/Q2XW4GZT
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579542 (US11484525, Compound DD-139) Show SMILES CN(C)[C@H](CNC(=O)NCCCCN1C(=O)C=CC1=O)Cc1ccc(O)cc1 |r,c:16| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Mu-type opioid receptor [N127C] (Homo sapiens (Human))	BDBM579537 (US11484525, Compound DD-34L-ANTAGONIST) Show SMILES CN(C)[C@H](CNC(=O)NCCc1ccsc1)Cc1c(C)cc(O)cc1C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM462406 (US10780078, Compound DD 297A) Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@@]1(Cc2ccc(O)cc2C1)N(C)C Show InChI InChI=1S/C20H27N3O2S/c1-14(8-15-6-7-26-12-15)22-19(25)21-13-20(23(2)3)10-16-4-5-18(24)9-17(16)11-20/h4-7,9,12,14,24H,8,10-11,13H2,1-3H3,(H2,21,22,25)/t14-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article US Patent	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...				Bioorg Med Chem Lett 5: 2707-12 (1995) Article DOI: 10.1016/0960-894X(95)00461-2 BindingDB Entry DOI: 10.7270/Q2XW4GZT
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579539 (US11484525, Compound BD-131LS) Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1c(C)cc(O)cc1C)N(C)C |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 5A (Homo sapiens (Human))	BDBM50585910 (CHEMBL5094012) Show SMILES Clc1ccc(CNC[C@@H]2CN(C3CC3)C(=O)C2)c2ncccc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02031 BindingDB Entry DOI: 10.7270/Q2G73JM6
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 5A (Homo sapiens (Human))	BDBM50585911 (CHEMBL5093969) Show SMILES Clc1ccc(CNCC[C@@H]2CCOC2)c2ncccc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02031 BindingDB Entry DOI: 10.7270/Q2G73JM6
					More data for this Ligand-Target Pair
Mu-type opioid receptor [N127C] (Homo sapiens (Human))	BDBM579527 (US11484525, Compound DD-57L) Show SMILES CN(C)[C@H](CNC(=O)NC1Cc2ccccc2C1)Cc1ccc(O)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	7.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Mu-type opioid receptor [N127C] (Homo sapiens (Human))	BDBM579522 (US11484525, Compound DD-63L-LB-S) Show SMILES C[C@@H](Cc1csc2ccccc12)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	8.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50253157 ((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...) Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocin from the Sigma1 receptor				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9 BindingDB Entry DOI: 10.7270/Q29Z984K
					More data for this Ligand-Target Pair
Beta-lactamase TEM (Escherichia coli)	BDBM50225373 (CHEMBL396872 | pinacol 5-[(3,4-dichlorophenylamino...) Show SMILES OB(O)c1cc2cc(CNc3ccc(Cl)c(Cl)c3)ccc2s1 Show InChI InChI=1S/C15H12BCl2NO2S/c17-12-3-2-11(7-13(12)18)19-8-9-1-4-14-10(5-9)6-15(22-14)16(20)21/h1-7,19-21H,8H2	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Escherichia coli beta-lactamase				J Med Chem 50: 5644-54 (2007) Article DOI: 10.1021/jm070643q BindingDB Entry DOI: 10.7270/Q21N80W5
					More data for this Ligand-Target Pair
Mu-type opioid receptor [N127C] (Homo sapiens (Human))	BDBM579539 (US11484525, Compound BD-131LS) Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1c(C)cc(O)cc1C)N(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579538 (US11484525, Compound BD-131LR) Show SMILES CC(Cc1ccsc1)NC(=O)NC[C@H](Cc1c(C)cc(O)cc1C)N(C)C |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Mu-type opioid receptor [N127C] (Homo sapiens (Human))	BDBM579520 (US11484525, Compound DD-63L-LA-R | US11484525, Com...) Show SMILES CC(Cc1csc2ccccc12)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM579538 (US11484525, Compound BD-131LR) Show SMILES CC(Cc1ccsc1)NC(=O)NC[C@H](Cc1c(C)cc(O)cc1C)N(C)C |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50518036 (CHEMBL4467777 | US11484525, Compound BD-122LS-PZM2...) Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C |r| Show InChI InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	US Patent	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Mu-type opioid receptor [N127C] (Homo sapiens (Human))	BDBM579543 (US11484525, Compound DD-144-ANTAGONIST-Covalent) Show SMILES CN(C)[C@H](CNC(=O)NCCN1C(=O)C=CC1=O)Cc1c(C)cc(O)cc1C |r,c:14| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579520 (US11484525, Compound DD-63L-LA-R | US11484525, Com...) Show SMILES CC(Cc1csc2ccccc12)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50281507 (CHEMBL4161436) Show SMILES C(N1CCCN(CC1)c1nccs1)c1coc(n1)-c1ccccc1 Show InChI InChI=1S/C18H20N4OS/c1-2-5-15(6-3-1)17-20-16(14-23-17)13-21-8-4-9-22(11-10-21)18-19-7-12-24-18/h1-3,5-7,12,14H,4,8-11,13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method				J Med Chem 61: 6830-6845 (2018) Article DOI: 10.1021/acs.jmedchem.8b00718 BindingDB Entry DOI: 10.7270/Q2BG2RJK
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50115618 (2-[(2-Amino-thiazol-4-yl)-(dihydroxyboranylmethyl-...) Show SMILES CC(C)(O\N=C(\C(=O)NCB(O)O)c1csc(N)n1)C([O-])=O Show InChI InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/p-1/b15-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Binding affinity of the compound towards AmpC beta-lactamase binding site from Escherichia coli				J Med Chem 45: 3222-34 (2002) BindingDB Entry DOI: 10.7270/Q2CN737M
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50253157 ((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...) Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Activity of compound against Muscarinic acetylcholine receptor M1 (CHRM1) by displacement of 3H-QNB				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9 BindingDB Entry DOI: 10.7270/Q29Z984K
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM39816 (Acylglycineboronic acid, 15) Show SMILES CC(C)(O\N=C(\C(=O)NCB(O)O)c1csc(S)n1)C([O-])=O Show InChI InChI=1S/C10H14BN3O6S2/c1-10(2,8(16)17)20-14-6(5-3-22-9(21)13-5)7(15)12-4-11(18)19/h3,18-19H,4H2,1-2H3,(H,12,15)(H,13,21)(H,16,17)/p-1/b14-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/a
Northwestern University					Assay Description Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.				Chem Biol 8: 17-31 (2001) Article DOI: 10.1016/S1074-5521(00)00052-1 BindingDB Entry DOI: 10.7270/Q2CC0Z3R
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579522 (US11484525, Compound DD-63L-LB-S) Show SMILES C[C@@H](Cc1csc2ccccc12)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Mu-type opioid receptor [N127C] (Homo sapiens (Human))	BDBM579557 (US11484525, Compound DD198) Show SMILES COc1ccccc1CCNC(=O)NCC(Cc1ccc(O)cc1)N(C)C Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM579486 (US11484525, Compound Naloxone) Show SMILES Oc1ccc2C[C@H]3N(CC=C)[C]45=CC(=O)[C@@H]6Oc1c2[C@]6(C4)[C@]35O |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	US Patent	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50246733 (CHEMBL4100938) Show SMILES [O-]C=O.C[N+](C)(C)CCc1ccc2ccoc2c1 Show InChI InChI=1S/C13H18NO/c1-14(2,3)8-6-11-4-5-12-7-9-15-13(12)10-11/h4-5,7,9-10H,6,8H2,1-3H3/q+1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liqu...				J Med Chem 60: 9239-9250 (2017) Article DOI: 10.1021/acs.jmedchem.7b01113 BindingDB Entry DOI: 10.7270/Q2445PW2
					More data for this Ligand-Target Pair
Mu-type opioid receptor [N127C] (Homo sapiens (Human))	BDBM579533 (US11484525, Compound DD-46L) Show SMILES CN(C)[C@H](CNC(=O)NC(C)(C)Cc1ccsc1)Cc1cccc(O)c1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Mu-type opioid receptor [N127C] (Homo sapiens (Human))	BDBM21015 ((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	US Patent	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in _...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JQ14V2
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50253157 ((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...) Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Displacement of [3H]-DTG from the Sigma2 receptor				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9 BindingDB Entry DOI: 10.7270/Q29Z984K
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM26139 (1-benzothiophen-2-ylboranediol | 1-benzothiophen-2...) Show SMILES OB(O)c1cc2ccccc2s1 Show InChI InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Medical School Curated by ChEMBL					Assay Description Inhibitory activity against E. coli AmpC beta-lactamase.				J Med Chem 41: 4577-86 (1998) Article DOI: 10.1021/jm980343w BindingDB Entry DOI: 10.7270/Q22N51FX
					More data for this Ligand-Target Pair				3D Structure (crystal)

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