Compile Data Set for Download or QSAR

Found 946 hits with Last Name = 'graaf' and Initial = 'c'   

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
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50354647 (CHEMBL1834244) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H]1[C@@H](C)c2ccccc2CN(CC(N)=O)C1=O |r| Show InChI InChI=1S/C27H35N5O5/c1-14-9-19(33)10-15(2)21(14)11-22(28)26(36)30-17(4)25(35)31-24-16(3)20-8-6-5-7-18(20)12-32(27(24)37)13-23(29)34/h5-10,16-17,22,24,33H,11-13,28H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)/t16-,17+,22-,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting				J Med Chem 54: 6538-47 (2011) Article DOI: 10.1021/jm2003574 BindingDB Entry DOI: 10.7270/Q24Q7VC1
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50354644 (CHEMBL1834218) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@H]1[C@@H](C)c2ccccc2CN(CC(N)=O)C1=O |r| Show InChI InChI=1S/C27H35N5O5/c1-14-9-19(33)10-15(2)21(14)11-22(28)26(36)30-17(4)25(35)31-24-16(3)20-8-6-5-7-18(20)12-32(27(24)37)13-23(29)34/h5-10,16-17,22,24,33H,11-13,28H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)/t16-,17+,22-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting				J Med Chem 54: 6538-47 (2011) Article DOI: 10.1021/jm2003574 BindingDB Entry DOI: 10.7270/Q24Q7VC1
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50266025 ((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)30(38)34-18-23-11-7-6-10-22(23)14-27(34)29(37)33-17-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes				Bioorg Med Chem Lett 19: 433-7 (2008) Article DOI: 10.1016/j.bmcl.2008.11.051 BindingDB Entry DOI: 10.7270/Q2K64HZ7
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50354650 (CHEMBL1834247) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O |r| Show InChI InChI=1S/C26H33N5O5/c1-14-8-19(32)9-15(2)20(14)11-21(27)25(35)29-16(3)24(34)30-22-10-17-6-4-5-7-18(17)12-31(26(22)36)13-23(28)33/h4-9,16,21-22,32H,10-13,27H2,1-3H3,(H2,28,33)(H,29,35)(H,30,34)/t16-,21+,22+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting				J Med Chem 54: 6538-47 (2011) Article DOI: 10.1021/jm2003574 BindingDB Entry DOI: 10.7270/Q24Q7VC1
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50266025 ((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)30(38)34-18-23-11-7-6-10-22(23)14-27(34)29(37)33-17-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes				Bioorg Med Chem Lett 19: 433-7 (2008) Article DOI: 10.1016/j.bmcl.2008.11.051 BindingDB Entry DOI: 10.7270/Q2K64HZ7
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50079527 ((3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimet...) Show SMILES CN(C)CC\C=C1\c2ccccc2COc2ccccc12 Show InChI InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.178	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8195-206 (2011) Article DOI: 10.1021/jm2011589 BindingDB Entry DOI: 10.7270/Q2QF8T85
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM104692 (US8569311, E-5) Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r| Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sosei Heptares Curated by ChEMBL					Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...				J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 BindingDB Entry DOI: 10.7270/Q2474F8R
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50079527 ((3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimet...) Show SMILES CN(C)CC\C=C1\c2ccccc2COc2ccccc12 Show InChI InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...				J Med Chem 59: 9047-9061 (2016) Article DOI: 10.1021/acs.jmedchem.6b00981 BindingDB Entry DOI: 10.7270/Q2G44S8Z
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50354649 (CHEMBL1834246) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@]1(C)Cc2ccccc2CN(CC(N)=O)C1=O |r| Show InChI InChI=1S/C27H35N5O5/c1-15-9-20(33)10-16(2)21(15)11-22(28)25(36)30-17(3)24(35)31-27(4)12-18-7-5-6-8-19(18)13-32(26(27)37)14-23(29)34/h5-10,17,22,33H,11-14,28H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)/t17-,22+,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting				J Med Chem 54: 6538-47 (2011) Article DOI: 10.1021/jm2003574 BindingDB Entry DOI: 10.7270/Q24Q7VC1
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50354651 (CHEMBL1834248) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H]1Cc2ccccc2CN(CC(N)=O)C1=O |r| Show InChI InChI=1S/C26H33N5O5/c1-14-8-19(32)9-15(2)20(14)11-21(27)25(35)29-16(3)24(34)30-22-10-17-6-4-5-7-18(17)12-31(26(22)36)13-23(28)33/h4-9,16,21-22,32H,10-13,27H2,1-3H3,(H2,28,33)(H,29,35)(H,30,34)/t16-,21+,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting				J Med Chem 54: 6538-47 (2011) Article DOI: 10.1021/jm2003574 BindingDB Entry DOI: 10.7270/Q24Q7VC1
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50318701 (CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sosei Heptares Curated by ChEMBL					Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...				J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 BindingDB Entry DOI: 10.7270/Q2474F8R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H1 receptor (Homo sapiens (Human))	BDBM50031228 (CHEMBL420316) Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12 Show InChI InChI=1S/C20H21ClN2/c1-23-11-8-14(9-12-23)19-18-7-6-17(21)13-16(18)5-4-15-3-2-10-22-20(15)19/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillat...				J Med Chem 62: 6630-6644 (2019) Article DOI: 10.1021/acs.jmedchem.9b00447 BindingDB Entry DOI: 10.7270/Q2HH6PFT
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM14774 (3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl...) Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl Show InChI InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50354645 (CHEMBL1834219) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H]1[C@H](C)c2ccccc2CN(CC(N)=O)C1=O |r| Show InChI InChI=1S/C27H35N5O5/c1-14-9-19(33)10-15(2)21(14)11-22(28)26(36)30-17(4)25(35)31-24-16(3)20-8-6-5-7-18(20)12-32(27(24)37)13-23(29)34/h5-10,16-17,22,24,33H,11-13,28H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)/t16-,17-,22+,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting				J Med Chem 54: 6538-47 (2011) Article DOI: 10.1021/jm2003574 BindingDB Entry DOI: 10.7270/Q24Q7VC1
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50516710 (CHEMBL4469024) Show SMILES [#6]-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12 Show InChI InChI=1S/C21H23ClN2/c1-2-24-12-9-15(10-13-24)20-19-8-7-18(22)14-17(19)6-5-16-4-3-11-23-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.417	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillat...				J Med Chem 62: 6630-6644 (2019) Article DOI: 10.1021/acs.jmedchem.9b00447 BindingDB Entry DOI: 10.7270/Q2HH6PFT
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50189920 ((S)-2-amino-N-((S)-2-(2-(benzylamino)-2-oxoethyl)-...) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O |r| Show InChI InChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)29(37)33-27-14-22-10-6-7-11-23(22)17-34(30(27)38)18-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes				Bioorg Med Chem Lett 19: 433-7 (2008) Article DOI: 10.1016/j.bmcl.2008.11.051 BindingDB Entry DOI: 10.7270/Q2K64HZ7
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM22542 (4-(1H-imidazol-4-ylmethyl)piperidine | 4-(1H-imida...) Show SMILES C(C1CCNCC1)c1cnc[nH]1 Show InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8136-47 (2011) Article DOI: 10.1021/jm201042n BindingDB Entry DOI: 10.7270/Q2MW2JDX
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50093793 (E-2006 | Lemborexant) Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cccc(F)c2)c(C)n1 |r| Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sosei Heptares Curated by ChEMBL					Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...				J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 BindingDB Entry DOI: 10.7270/Q2474F8R
					More data for this Ligand-Target Pair				3D Structure (crystal)
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50335557 (CHEMBL1652605 | N,N-dipropyl-N'-[4-({[(1H-imidazol...) Show SMILES CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1 Show InChI InChI=1S/C28H45N7/c1-5-16-34(17-6-2)19-8-7-18-32(3)21-25-9-11-26(12-10-25)22-35(23-27-29-13-14-30-27)24-28-31-15-20-33(28)4/h9-15,20H,5-8,16-19,21-24H2,1-4H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem		0.610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM104692 (US8569311, E-5) Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r| Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sosei Heptares Curated by ChEMBL					Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...				J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 BindingDB Entry DOI: 10.7270/Q2474F8R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Orexin receptor type 2 (Homo sapiens (Human))	BDBM154947 (US9000029, 26) Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)cc(C)c1 Show InChI InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	0.631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sosei Heptares Curated by ChEMBL					Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...				J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 BindingDB Entry DOI: 10.7270/Q2474F8R
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50516713 (CHEMBL4448535) Show SMILES Clc1ccc2c(-[#6]-[#6]-c3cccnc3\[#6]-2=[#6]-2/[#6]-[#6]-[#7](-[#6]-[#6]-3-[#6]-[#6]-3)-[#6]-[#6]-2)c1 Show InChI InChI=1S/C23H25ClN2/c24-20-7-8-21-19(14-20)6-5-18-2-1-11-25-23(18)22(21)17-9-12-26(13-10-17)15-16-3-4-16/h1-2,7-8,11,14,16H,3-6,9-10,12-13,15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillat...				J Med Chem 62: 6630-6644 (2019) Article DOI: 10.1021/acs.jmedchem.9b00447 BindingDB Entry DOI: 10.7270/Q2HH6PFT
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50427452 (CHEMBL2326941) Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)[C@@H]2CC=CC[C@H]12 |r,c:43,t:28| Show InChI InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H3 receptor (Homo sapiens (Human))	BDBM22916 (5-{3-[(4-iodophenyl)methoxy]propyl}-1H-imidazole |...) Show SMILES Ic1ccc(COCCCc2cnc[nH]2)cc1 Show InChI InChI=1S/C13H15IN2O/c14-12-5-3-11(4-6-12)9-17-7-1-2-13-8-15-10-16-13/h3-6,8,10H,1-2,7,9H2,(H,15,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8136-47 (2011) Article DOI: 10.1021/jm201042n BindingDB Entry DOI: 10.7270/Q2MW2JDX
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50318701 (CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sosei Heptares Curated by ChEMBL					Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...				J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 BindingDB Entry DOI: 10.7270/Q2474F8R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H1 receptor (Homo sapiens (Human))	BDBM50516707 (CHEMBL4588983) Show SMILES Clc1ccc2c(-[#6]-[#6]-c3cccnc3\[#6]-2=[#6]-2/[#6]-[#6]-[#7](-[#6]-[#6]-3-[#6]-[#6]-[#6]-3)-[#6]-[#6]-2)c1 Show InChI InChI=1S/C24H27ClN2/c25-21-8-9-22-20(15-21)7-6-19-5-2-12-26-24(19)23(22)18-10-13-27(14-11-18)16-17-3-1-4-17/h2,5,8-9,12,15,17H,1,3-4,6-7,10-11,13-14,16H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillat...				J Med Chem 62: 6630-6644 (2019) Article DOI: 10.1021/acs.jmedchem.9b00447 BindingDB Entry DOI: 10.7270/Q2HH6PFT
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50516717 (CHEMBL4582006) Show SMILES [#6]-[#6](-[#6])-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12 Show InChI InChI=1S/C22H25ClN2/c1-15(2)25-12-9-16(10-13-25)21-20-8-7-19(23)14-18(20)6-5-17-4-3-11-24-22(17)21/h3-4,7-8,11,14-15H,5-6,9-10,12-13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillat...				J Med Chem 62: 6630-6644 (2019) Article DOI: 10.1021/acs.jmedchem.9b00447 BindingDB Entry DOI: 10.7270/Q2HH6PFT
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50419448 (CHEMBL1923026) Show SMILES Clc1ccc(CNC(SCCCc2cnc[nH]2)=NC2CCCCC2)cc1Cl |w:17.18| Show InChI InChI=1S/C20H26Cl2N4S/c21-18-9-8-15(11-19(18)22)12-24-20(26-16-5-2-1-3-6-16)27-10-4-7-17-13-23-14-25-17/h8-9,11,13-14,16H,1-7,10,12H2,(H,23,25)(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.02	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8136-47 (2011) Article DOI: 10.1021/jm201042n BindingDB Entry DOI: 10.7270/Q2MW2JDX
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50419444 (CHEMBL43934 | VUF-5228) Show SMILES Clc1ccc(CN=C(NC2CCCCC2)SCCCc2cnc[nH]2)cc1 |w:6.5| Show InChI InChI=1S/C20H27ClN4S/c21-17-10-8-16(9-11-17)13-23-20(25-18-5-2-1-3-6-18)26-12-4-7-19-14-22-15-24-19/h8-11,14-15,18H,1-7,12-13H2,(H,22,24)(H,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.05	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8136-47 (2011) Article DOI: 10.1021/jm201042n BindingDB Entry DOI: 10.7270/Q2MW2JDX
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50419456 (CHEMBL1923034) Show SMILES [O-][N+](=O)c1ccc(CNC(SCCCc2cnc[nH]2)=NC2CCCCC2)cc1 |w:19.20| Show InChI InChI=1S/C20H27N5O2S/c26-25(27)19-10-8-16(9-11-19)13-22-20(24-17-5-2-1-3-6-17)28-12-4-7-18-14-21-15-23-18/h8-11,14-15,17H,1-7,12-13H2,(H,21,23)(H,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8136-47 (2011) Article DOI: 10.1021/jm201042n BindingDB Entry DOI: 10.7270/Q2MW2JDX
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM22567 (3H]pyrilamine | CHEMBL511 | Dorantamin | Mepyramin...) Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...				J Med Chem 59: 9047-9061 (2016) Article DOI: 10.1021/acs.jmedchem.6b00981 BindingDB Entry DOI: 10.7270/Q2G44S8Z
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50516716 (CHEMBL4474226) Show SMILES Clc1ccc2c(-[#6]-[#6]-c3cccnc3\[#6]-2=[#6]-2/[#6]-[#6]-[#7](-[#6]-[#6]-3-[#6]-[#6]-[#6]-[#6]-3)-[#6]-[#6]-2)c1 Show InChI InChI=1S/C25H29ClN2/c26-22-9-10-23-21(16-22)8-7-20-6-3-13-27-25(20)24(23)19-11-14-28(15-12-19)17-18-4-1-2-5-18/h3,6,9-10,13,16,18H,1-2,4-5,7-8,11-12,14-15,17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillat...				J Med Chem 62: 6630-6644 (2019) Article DOI: 10.1021/acs.jmedchem.9b00447 BindingDB Entry DOI: 10.7270/Q2HH6PFT
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM334973 (US11040966, Example 5.36 | US9732075, Example 5.36...) Show SMILES COc1ccc(c(c1)C(=O)N1CCC[C@@]1(C)c1nc2c(C)c(Cl)ccc2[nH]1)-n1nccn1 Show InChI InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sosei Heptares Curated by ChEMBL					Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...				J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 BindingDB Entry DOI: 10.7270/Q2474F8R
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50414391 (CHEMBL1202332 | CHEMBL553423) Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)c(Cl)c1 |w:11.12| Show InChI InChI=1S/C14H16Cl2N4S/c15-12-4-3-10(6-13(12)16)7-19-14(17)21-5-1-2-11-8-18-9-20-11/h3-4,6,8-9H,1-2,5,7H2,(H2,17,19)(H,18,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Agonistic activity at histamine H4 receptor				J Med Chem 54: 1693-703 (2011) Article DOI: 10.1021/jm1013488 BindingDB Entry DOI: 10.7270/Q20G3MDD
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM22911 (2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide |...) Show SMILES NC(=N)SCCc1cnc[nH]1 Show InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8136-47 (2011) Article DOI: 10.1021/jm201042n BindingDB Entry DOI: 10.7270/Q2MW2JDX
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50419048 (CHEMBL1824048) Show SMILES CN1CCC(CC1)=Cc1nc2ccc(Cl)cc2[nH]1 |(32.19,-17.45,;31.42,-18.78,;32.19,-20.12,;31.43,-21.45,;29.89,-21.45,;29.11,-20.13,;29.88,-18.79,;29.13,-22.78,;27.59,-22.79,;26.69,-24.05,;25.22,-23.58,;23.88,-24.36,;22.54,-23.59,;22.55,-22.04,;21.21,-21.27,;23.87,-21.27,;25.21,-22.04,;26.67,-21.55,)| Show InChI InChI=1S/C14H16ClN3/c1-18-6-4-10(5-7-18)8-14-16-12-3-2-11(15)9-13(12)17-14/h2-3,8-9H,4-7H2,1H3,(H,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]granisetron from human 5-HT3AR expressed in HEK293 cells after 24 hrs by liquid scintillation counting				Bioorg Med Chem Lett 21: 5460-4 (2011) Article DOI: 10.1016/j.bmcl.2011.06.123 BindingDB Entry DOI: 10.7270/Q2ZC844K
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM334973 (US11040966, Example 5.36 | US9732075, Example 5.36...) Show SMILES COc1ccc(c(c1)C(=O)N1CCC[C@@]1(C)c1nc2c(C)c(Cl)ccc2[nH]1)-n1nccn1 Show InChI InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sosei Heptares Curated by ChEMBL					Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...				J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 BindingDB Entry DOI: 10.7270/Q2474F8R
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50073179 (8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-be...) Show SMILES Clc1ccc2c(-[#6]-[#6]-c3cccnc3\[#6]-2=[#6]-2/[#6]-[#6]-[#7]-[#6]-[#6]-2)c1 Show InChI InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillat...				J Med Chem 62: 6630-6644 (2019) Article DOI: 10.1021/acs.jmedchem.9b00447 BindingDB Entry DOI: 10.7270/Q2HH6PFT
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50419455 (CHEMBL1923033) Show SMILES N#Cc1ccc(CNC(SCCCc2cnc[nH]2)=NC2CCCCC2)cc1 |w:18.19| Show InChI InChI=1S/C21H27N5S/c22-13-17-8-10-18(11-9-17)14-24-21(26-19-5-2-1-3-6-19)27-12-4-7-20-15-23-16-25-20/h8-11,15-16,19H,1-7,12,14H2,(H,23,25)(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8136-47 (2011) Article DOI: 10.1021/jm201042n BindingDB Entry DOI: 10.7270/Q2MW2JDX
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50354644 (CHEMBL1834218) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@H]1[C@@H](C)c2ccccc2CN(CC(N)=O)C1=O |r| Show InChI InChI=1S/C27H35N5O5/c1-14-9-19(33)10-15(2)21(14)11-22(28)26(36)30-17(4)25(35)31-24-16(3)20-8-6-5-7-18(20)12-32(27(24)37)13-23(29)34/h5-10,16-17,22,24,33H,11-13,28H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)/t16-,17+,22-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]Ile-deltorphin-2 from rat brain delta-type opioid receptor by liquid scintillation counting				J Med Chem 54: 6538-47 (2011) Article DOI: 10.1021/jm2003574 BindingDB Entry DOI: 10.7270/Q24Q7VC1
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50516706 (CHEMBL4514700) Show SMILES [#6]-[#6]-[#6](-[#6]-[#6])-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12 Show InChI InChI=1S/C25H31ClN2/c1-3-18(4-2)17-28-14-11-19(12-15-28)24-23-10-9-22(26)16-21(23)8-7-20-6-5-13-27-25(20)24/h5-6,9-10,13,16,18H,3-4,7-8,11-12,14-15,17H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillat...				J Med Chem 62: 6630-6644 (2019) Article DOI: 10.1021/acs.jmedchem.9b00447 BindingDB Entry DOI: 10.7270/Q2HH6PFT
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50202722 (CHEMBL3906929) Show SMILES OC(=O)\C=C\C(O)=O.CN1CCC(CC1)Oc1ccccc1Cc1ccccc1 Show InChI InChI=1S/C19H23NO/c1-20-13-11-18(12-14-20)21-19-10-6-5-9-17(19)15-16-7-3-2-4-8-16/h2-10,18H,11-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...				J Med Chem 59: 9047-9061 (2016) Article DOI: 10.1021/acs.jmedchem.6b00981 BindingDB Entry DOI: 10.7270/Q2G44S8Z
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50520181 (CHEMBL2413522) Show SMILES COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1 |r| Show InChI InChI=1S/C20H23BrFN3O2/c1-13-6-8-15(11-24-18-9-7-14(21)10-23-18)25(12-13)20(26)16-4-3-5-17(22)19(16)27-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3,(H,23,24)/t13-,15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sosei Heptares Curated by ChEMBL					Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...				J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 BindingDB Entry DOI: 10.7270/Q2474F8R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H1 receptor (Homo sapiens (Human))	BDBM22567 (3H]pyrilamine | CHEMBL511 | Dorantamin | Mepyramin...) Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	2.09	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8195-206 (2011) Article DOI: 10.1021/jm2011589 BindingDB Entry DOI: 10.7270/Q2QF8T85
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50516708 (CHEMBL4581343) Show SMILES Clc1ccc2c(-[#6]-[#6]-c3cccnc3\[#6]-2=[#6]-2/[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]-2-[#6]-[#6]-[#6]-2)c1 Show InChI InChI=1S/C23H25ClN2/c24-19-8-9-21-18(15-19)7-6-17-3-2-12-25-23(17)22(21)16-10-13-26(14-11-16)20-4-1-5-20/h2-3,8-9,12,15,20H,1,4-7,10-11,13-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillat...				J Med Chem 62: 6630-6644 (2019) Article DOI: 10.1021/acs.jmedchem.9b00447 BindingDB Entry DOI: 10.7270/Q2HH6PFT
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50354650 (CHEMBL1834247) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O |r| Show InChI InChI=1S/C26H33N5O5/c1-14-8-19(32)9-15(2)20(14)11-21(27)25(35)29-16(3)24(34)30-22-10-17-6-4-5-7-18(17)12-31(26(22)36)13-23(28)33/h4-9,16,21-22,32H,10-13,27H2,1-3H3,(H2,28,33)(H,29,35)(H,30,34)/t16-,21+,22+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]Ile-deltorphin-2 from rat brain delta-type opioid receptor by liquid scintillation counting				J Med Chem 54: 6538-47 (2011) Article DOI: 10.1021/jm2003574 BindingDB Entry DOI: 10.7270/Q24Q7VC1
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50202830 (CHEMBL3905009) Show SMILES OC(=O)\C=C\C(O)=O.CN1CCC(CC1)Oc1ccccc1Cc1ccc(Cl)cc1 Show InChI InChI=1S/C19H22ClNO/c1-21-12-10-18(11-13-21)22-19-5-3-2-4-16(19)14-15-6-8-17(20)9-7-15/h2-9,18H,10-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...				J Med Chem 59: 9047-9061 (2016) Article DOI: 10.1021/acs.jmedchem.6b00981 BindingDB Entry DOI: 10.7270/Q2G44S8Z
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50093793 (E-2006 | Lemborexant) Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cccc(F)c2)c(C)n1 |r| Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sosei Heptares Curated by ChEMBL					Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...				J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 BindingDB Entry DOI: 10.7270/Q2474F8R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H1 receptor (Homo sapiens (Human))	BDBM50516719 (CHEMBL4554533) Show SMILES Clc1ccc2c(-[#6]-[#6]-c3cccnc3\[#6]-2=[#6]-2/[#6]-[#6]-[#7](-[#6]-[#6]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)-[#6]-[#6]-2)c1 Show InChI InChI=1S/C26H31ClN2/c27-23-10-11-24-22(17-23)9-8-21-7-4-14-28-26(21)25(24)20-12-15-29(16-13-20)18-19-5-2-1-3-6-19/h4,7,10-11,14,17,19H,1-3,5-6,8-9,12-13,15-16,18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillat...				J Med Chem 62: 6630-6644 (2019) Article DOI: 10.1021/acs.jmedchem.9b00447 BindingDB Entry DOI: 10.7270/Q2HH6PFT
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM22541 (Clobenpropit | N''-[(4-chlorophenyl)methyl]{[3-(1H...) Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12| Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	2.82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8136-47 (2011) Article DOI: 10.1021/jm201042n BindingDB Entry DOI: 10.7270/Q2MW2JDX
					More data for this Ligand-Target Pair

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