Compile Data Set for Download or QSAR

Found 176 hits with Last Name = 'entzeroth' and Initial = 'm'   

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
Histone deacetylase 4 (Homo sapiens (Human))	BDBM50248476 (CHEMBL491316 | N-hydroxy-3-(2-phenethyl-1-(2-(pyrr...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	9.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC4 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50248476 (CHEMBL491316 | N-hydroxy-3-(2-phenethyl-1-(2-(pyrr...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC3 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Histone deacetylase 11 (Homo sapiens (Human))	BDBM50248476 (CHEMBL491316 | N-hydroxy-3-(2-phenethyl-1-(2-(pyrr...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC11 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Histone deacetylase 5 (Homo sapiens (Human))	BDBM50248476 (CHEMBL491316 | N-hydroxy-3-(2-phenethyl-1-(2-(pyrr...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC5 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Polyamine deacetylase HDAC10 (Homo sapiens (Human))	BDBM50248476 (CHEMBL491316 | N-hydroxy-3-(2-phenethyl-1-(2-(pyrr...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC10 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Histone deacetylase 9 (Homo sapiens (Human))	BDBM50248476 (CHEMBL491316 | N-hydroxy-3-(2-phenethyl-1-(2-(pyrr...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC9 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50248476 (CHEMBL491316 | N-hydroxy-3-(2-phenethyl-1-(2-(pyrr...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50248476 (CHEMBL491316 | N-hydroxy-3-(2-phenethyl-1-(2-(pyrr...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC2 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50248476 (CHEMBL491316 | N-hydroxy-3-(2-phenethyl-1-(2-(pyrr...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC8 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50173468 (4-(2-Oxo-1,4-dihydro-2H-quinazolin-3-yl)-piperidin...) Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	7.4	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes ...				J Med Chem 48: 5921-31 (2005) Article DOI: 10.1021/jm0490641 BindingDB Entry DOI: 10.7270/Q2KS6R3J
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50173482 (4-(2-Oxo-4-phenyl-2,3-dihydro-imidazol-1-yl)-piper...) Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)n1cc([nH]c1=O)-c1ccccc1)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C39H47Br2N9O5/c40-30-22-26(23-31(41)35(30)51)24-33(45-38(54)49-16-11-29(12-17-49)50-25-34(46-39(50)55)27-6-2-1-3-7-27)36(52)44-32(8-4-5-13-42)37(53)48-20-18-47(19-21-48)28-9-14-43-15-10-28/h1-3,6-7,9-10,14-15,22-23,25,29,32-33,51H,4-5,8,11-13,16-21,24,42H2,(H,44,52)(H,45,54)(H,46,55)/t32-,33+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	7.4	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes ...				J Med Chem 48: 5921-31 (2005) Article DOI: 10.1021/jm0490641 BindingDB Entry DOI: 10.7270/Q2KS6R3J
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50173468 (4-(2-Oxo-1,4-dihydro-2H-quinazolin-3-yl)-piperidin...) Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	7.4	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Affinity against calcitonin gene related peptide receptor (1 uM) in marmoset tissue homogenates using [125I]-CGRP as radioligand after 180 minutes of...				J Med Chem 48: 5921-31 (2005) Article DOI: 10.1021/jm0490641 BindingDB Entry DOI: 10.7270/Q2KS6R3J
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50173475 (4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin...) Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C37H45Br2N9O5/c38-27-21-24(22-28(39)33(27)49)23-31(44-36(52)47-15-10-26(11-16-47)48-32-7-2-1-5-29(32)43-37(48)53)34(50)42-30(6-3-4-12-40)35(51)46-19-17-45(18-20-46)25-8-13-41-14-9-25/h1-2,5,7-9,13-14,21-22,26,30-31,49H,3-4,6,10-12,15-20,23,40H2,(H,42,50)(H,43,53)(H,44,52)/t30-,31+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	7.4	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes ...				J Med Chem 48: 5921-31 (2005) Article DOI: 10.1021/jm0490641 BindingDB Entry DOI: 10.7270/Q2KS6R3J
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50173475 (4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin...) Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C37H45Br2N9O5/c38-27-21-24(22-28(39)33(27)49)23-31(44-36(52)47-15-10-26(11-16-47)48-32-7-2-1-5-29(32)43-37(48)53)34(50)42-30(6-3-4-12-40)35(51)46-19-17-45(18-20-46)25-8-13-41-14-9-25/h1-2,5,7-9,13-14,21-22,26,30-31,49H,3-4,6,10-12,15-20,23,40H2,(H,42,50)(H,43,53)(H,44,52)/t30-,31+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	7.4	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Affinity against calcitonin gene related peptide receptor (1 uM) in marmoset tissue homogenates using [125I]-CGRP as radioligand after 180 minutes of...				J Med Chem 48: 5921-31 (2005) Article DOI: 10.1021/jm0490641 BindingDB Entry DOI: 10.7270/Q2KS6R3J
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043257 (6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-1-[...) Show SMILES CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cn2ccccc2n1 Show InChI InChI=1S/C32H28N8/c1-3-8-30-34-31-21(2)17-24(27-20-39-16-7-6-11-29(39)33-27)18-28(31)40(30)19-22-12-14-23(15-13-22)25-9-4-5-10-26(25)32-35-37-38-36-32/h4-7,9-18,20H,3,8,19H2,1-2H3,(H,35,36,37,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043260 (2-Butyl-6-(1,1-dioxo-1lambda*6*-[1,2]thiazinan-2-y...) Show SMILES CCCCc1nc2ccc(cc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)N1CCCCS1(=O)=O Show InChI InChI=1S/C29H31N7O2S/c1-2-3-10-28-30-26-16-15-23(36-17-6-7-18-39(36,37)38)19-27(26)35(28)20-21-11-13-22(14-12-21)24-8-4-5-9-25(24)29-31-33-34-32-29/h4-5,8-9,11-16,19H,2-3,6-7,10,17-18,20H2,1H3,(H,31,32,33,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043280 (4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidaz...) Show SMILES CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C Show InChI InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043244 (4'-(1-Methyl-2'-propyl-1H-[2,5']bibenzoimidazolyl-...) Show SMILES CCCc1nc2ccc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C Show InChI InChI=1S/C32H28N4O2/c1-3-8-30-33-27-18-17-23(31-34-26-11-6-7-12-28(26)35(31)2)19-29(27)36(30)20-21-13-15-22(16-14-21)24-9-4-5-10-25(24)32(37)38/h4-7,9-19H,3,8,20H2,1-2H3,(H,37,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043277 (1-{2-Butyl-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylm...) Show SMILES CCCCc1nc2ccc(cc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)N1CCCCC1=O Show InChI InChI=1S/C30H31N7O/c1-2-3-10-28-31-26-17-16-23(36-18-7-6-11-29(36)38)19-27(26)37(28)20-21-12-14-22(15-13-21)24-8-4-5-9-25(24)30-32-34-35-33-30/h4-5,8-9,12-17,19H,2-3,6-7,10-11,18,20H2,1H3,(H,32,33,34,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043246 (4'-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl...) Show SMILES CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1cn2ccccc2n1 Show InChI InChI=1S/C32H28N4O2/c1-3-8-30-34-31-21(2)17-24(27-20-35-16-7-6-11-29(35)33-27)18-28(31)36(30)19-22-12-14-23(15-13-22)25-9-4-5-10-26(25)32(37)38/h4-7,9-18,20H,3,8,19H2,1-2H3,(H,37,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50173472 (4-(1-Phenyl-ureido)-piperidine-1-carboxylic acid [...) Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N(C(N)=O)c1ccccc1)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C37H47Br2N9O5/c38-29-22-25(23-30(39)33(29)49)24-32(44-37(53)47-16-11-28(12-17-47)48(36(41)52)27-6-2-1-3-7-27)34(50)43-31(8-4-5-13-40)35(51)46-20-18-45(19-21-46)26-9-14-42-15-10-26/h1-3,6-7,9-10,14-15,22-23,28,31-32,49H,4-5,8,11-13,16-21,24,40H2,(H2,41,52)(H,43,50)(H,44,53)/t31-,32+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	7.4	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes ...				J Med Chem 48: 5921-31 (2005) Article DOI: 10.1021/jm0490641 BindingDB Entry DOI: 10.7270/Q2KS6R3J
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043247 (4-Methyl-2-propyl-6-pyridin-2-yl-1-[2'-(1H-tetrazo...) Show SMILES CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccn1 Show InChI InChI=1S/C30H27N7/c1-3-8-28-32-29-20(2)17-23(26-11-6-7-16-31-26)18-27(29)37(28)19-21-12-14-22(15-13-21)24-9-4-5-10-25(24)30-33-35-36-34-30/h4-7,9-18H,3,8,19H2,1-2H3,(H,33,34,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043279 (1-Methyl-2'-propyl-3'-[2'-(1H-tetrazol-5-yl)-biphe...) Show SMILES CCCc1nc2ccc(cc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1nc2ccccc2n1C Show InChI InChI=1S/C32H28N8/c1-3-8-30-33-27-18-17-23(32-34-26-11-6-7-12-28(26)39(32)2)19-29(27)40(30)20-21-13-15-22(16-14-21)24-9-4-5-10-25(24)31-35-37-38-36-31/h4-7,9-19H,3,8,20H2,1-2H3,(H,35,36,37,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Rattus norvegicus)	BDBM50173468 (4-(2-Oxo-1,4-dihydro-2H-quinazolin-3-yl)-piperidin...) Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40	n/a	n/a	n/a	n/a	7.4	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Affinity against calcitonin gene related peptide receptor (1 uM) in rat spleen using [125I]-CGRP as radioligand after 180 minutes of incubation at pH...				J Med Chem 48: 5921-31 (2005) Article DOI: 10.1021/jm0490641 BindingDB Entry DOI: 10.7270/Q2KS6R3J
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043248 (3-{2-Butyl-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylm...) Show SMILES CCCCc1nc2ccc(NC(=O)N(C)C)cc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 Show InChI InChI=1S/C28H30N8O/c1-4-5-10-26-30-24-16-15-21(29-28(37)35(2)3)17-25(24)36(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27-31-33-34-32-27/h6-9,11-17H,4-5,10,18H2,1-3H3,(H,29,37)(H,31,32,33,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043263 (1-{2-Butyl-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylm...) Show SMILES CCCCc1nc2ccc(cc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)N(C)C(=O)NC1CCCCC1 Show InChI InChI=1S/C33H38N8O/c1-3-4-14-31-35-29-20-19-26(40(2)33(42)34-25-10-6-5-7-11-25)21-30(29)41(31)22-23-15-17-24(18-16-23)27-12-8-9-13-28(27)32-36-38-39-37-32/h8-9,12-13,15-21,25H,3-7,10-11,14,22H2,1-2H3,(H,34,42)(H,36,37,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043255 (2-Propyl-6-pyridin-2-yl-1-[2'-(1H-tetrazol-5-yl)-b...) Show SMILES CCCc1nc2ccc(cc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccn1 Show InChI InChI=1S/C29H25N7/c1-2-7-28-31-26-16-15-22(25-10-5-6-17-30-25)18-27(26)36(28)19-20-11-13-21(14-12-20)23-8-3-4-9-24(23)29-32-34-35-33-29/h3-6,8-18H,2,7,19H2,1H3,(H,32,33,34,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043271 (1,7'-Dimethyl-2'-propyl-3'-[2'-(1H-tetrazol-5-yl)-...) Show SMILES CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1nc2ccccc2n1C Show InChI InChI=1S/C33H30N8/c1-4-9-30-35-31-21(2)18-24(33-34-27-12-7-8-13-28(27)40(33)3)19-29(31)41(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)32-36-38-39-37-32/h5-8,10-19H,4,9,20H2,1-3H3,(H,36,37,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043252 (1-{2-Butyl-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylm...) Show SMILES CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 Show InChI InChI=1S/C32H36N8O/c1-2-3-13-30-35-28-19-18-25(34-32(41)33-24-9-5-4-6-10-24)20-29(28)40(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31-36-38-39-37-31/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H2,33,34,41)(H,36,37,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043269 (4'-[2-Butyl-6-(3,3-dimethyl-ureido)-benzoimidazol-...) Show SMILES CCCCc1nc2ccc(NC(=O)N(C)C)cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O Show InChI InChI=1S/C28H30N4O3/c1-4-5-10-26-30-24-16-15-21(29-28(35)31(2)3)17-25(24)32(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27(33)34/h6-9,11-17H,4-5,10,18H2,1-3H3,(H,29,35)(H,33,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043268 (4'-[2-Butyl-6-(3-cyclohexyl-1-methyl-ureido)-benzo...) Show SMILES CCCCc1nc2ccc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)N(C)C(=O)NC1CCCCC1 Show InChI InChI=1S/C33H38N4O3/c1-3-4-14-31-35-29-20-19-26(36(2)33(40)34-25-10-6-5-7-11-25)21-30(29)37(31)22-23-15-17-24(18-16-23)27-12-8-9-13-28(27)32(38)39/h8-9,12-13,15-21,25H,3-7,10-11,14,22H2,1-2H3,(H,34,40)(H,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50248522 (CHEMBL489332 | N-hydroxy-3-(2-phenethyl-1-(2-(pipe...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C25H30N4O2/c30-25(27-31)14-11-21-9-12-23-22(19-21)26-24(13-10-20-7-3-1-4-8-20)29(23)18-17-28-15-5-2-6-16-28/h1,3-4,7-9,11-12,14,19,31H,2,5-6,10,13,15-18H2,(H,27,30)/b14-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50035429 (4'-[2-Butyl-6-(3-cyclohexyl-ureido)-benzoimidazol-...) Show SMILES CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O Show InChI InChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-19-18-25(34-32(39)33-24-9-5-4-6-10-24)20-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50062162 (CHEMBL264010 | FVPTDVGPFAF) Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C60H81N11O15/c1-33(2)48(67-54(79)42(31-47(74)75)65-58(83)50(36(6)72)69-56(81)45-25-17-27-71(45)59(84)49(34(3)4)68-52(77)40(61)28-37-18-10-7-11-19-37)57(82)62-32-46(73)70-26-16-24-44(70)55(80)64-41(29-38-20-12-8-13-21-38)53(78)63-35(5)51(76)66-43(60(85)86)30-39-22-14-9-15-23-39/h7-15,18-23,33-36,40-45,48-50,72H,16-17,24-32,61H2,1-6H3,(H,62,82)(H,63,78)(H,64,80)(H,65,83)(H,66,76)(H,67,79)(H,68,77)(H,69,81)(H,74,75)(H,85,86)/t35-,36+,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zürich Curated by ChEMBL					Assay Description CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.				J Med Chem 41: 117-23 (1998) Article DOI: 10.1021/jm970533r BindingDB Entry DOI: 10.7270/Q2736Q0S
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043281 (4'-{2-Butyl-6-[methyl-(propane-1-sulfonyl)-amino]-...) Show SMILES CCCCc1nc2ccc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)N(C)S(=O)(=O)CCC Show InChI InChI=1S/C29H33N3O4S/c1-4-6-11-28-30-26-17-16-23(31(3)37(35,36)18-5-2)19-27(26)32(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29(33)34/h7-10,12-17,19H,4-6,11,18,20H2,1-3H3,(H,33,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043249 (4'-[2-Butyl-6-(1,1-dioxo-1lambda*6*-[1,2]thiazinan...) Show SMILES CCCCc1nc2ccc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)N1CCCCS1(=O)=O Show InChI InChI=1S/C29H31N3O4S/c1-2-3-10-28-30-26-16-15-23(32-17-6-7-18-37(32,35)36)19-27(26)31(28)20-21-11-13-22(14-12-21)24-8-4-5-9-25(24)29(33)34/h4-5,8-9,11-16,19H,2-3,6-7,10,17-18,20H2,1H3,(H,33,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50248476 (CHEMBL491316 | N-hydroxy-3-(2-phenethyl-1-(2-(pyrr...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50009714 (CHEMBL191 | {2-Butyl-5-chloro-3-[2'-(2H-tetrazol-5...) Show SMILES CCCCC1=NC(Cl)C(CO)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4| Show InChI InChI=1S/C22H25ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,19,21,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50248570 (3-(1-(3-(dimethylamino)-2,2-dimethylpropyl)-2-phen...) Show SMILES CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(\C=C\C(=O)NO)ccc12 Show InChI InChI=1S/C25H32N4O2/c1-25(2,17-28(3)4)18-29-22-13-10-20(12-15-24(30)27-31)16-21(22)26-23(29)14-11-19-8-6-5-7-9-19/h5-10,12-13,15-16,31H,11,14,17-18H2,1-4H3,(H,27,30)/b15-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50173486 (4-(2-Oxo-benzooxazol-3-yl)-piperidine-1-carboxylic...) Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)n1c2ccccc2oc1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C37H44Br2N8O6/c38-27-21-24(22-28(39)33(27)48)23-30(43-36(51)46-15-10-26(11-16-46)47-31-6-1-2-7-32(31)53-37(47)52)34(49)42-29(5-3-4-12-40)35(50)45-19-17-44(18-20-45)25-8-13-41-14-9-25/h1-2,6-9,13-14,21-22,26,29-30,48H,3-5,10-12,15-20,23,40H2,(H,42,49)(H,43,51)/t29-,30+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	7.4	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes ...				J Med Chem 48: 5921-31 (2005) Article DOI: 10.1021/jm0490641 BindingDB Entry DOI: 10.7270/Q2KS6R3J
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50248375 (CHEMBL491688 | N-hydroxy-3-(2-phenethyl-1-(3,4,5-t...) Show SMILES COc1cc(Cn2c(CCc3ccccc3)nc3cc(\C=C\C(=O)NO)ccc23)cc(OC)c1OC Show InChI InChI=1S/C28H29N3O5/c1-34-24-16-21(17-25(35-2)28(24)36-3)18-31-23-12-9-20(11-14-27(32)30-33)15-22(23)29-26(31)13-10-19-7-5-4-6-8-19/h4-9,11-12,14-17,33H,10,13,18H2,1-3H3,(H,30,32)/b14-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50248475 (3-(1-(2-(diethylamino)ethyl)-2-phenethyl-1H-benzo[...) Show SMILES CCN(CC)CCn1c(CCc2ccccc2)nc2cc(\C=C\C(=O)NO)ccc12 Show InChI InChI=1S/C24H30N4O2/c1-3-27(4-2)16-17-28-22-13-10-20(12-15-24(29)26-30)18-21(22)25-23(28)14-11-19-8-6-5-7-9-19/h5-10,12-13,15,18,30H,3-4,11,14,16-17H2,1-2H3,(H,26,29)/b15-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Rattus norvegicus)	BDBM50173475 (4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin...) Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C37H45Br2N9O5/c38-27-21-24(22-28(39)33(27)49)23-31(44-36(52)47-15-10-26(11-16-47)48-32-7-2-1-5-29(32)43-37(48)53)34(50)42-30(6-3-4-12-40)35(51)46-19-17-45(18-20-46)25-8-13-41-14-9-25/h1-2,5,7-9,13-14,21-22,26,30-31,49H,3-4,6,10-12,15-20,23,40H2,(H,42,50)(H,43,53)(H,44,52)/t30-,31+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	56.7	n/a	n/a	n/a	n/a	7.4	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Affinity against calcitonin gene related peptide receptor (1 uM) in rat spleen using [125I]-CGRP as radioligand after 180 minutes of incubation at pH...				J Med Chem 48: 5921-31 (2005) Article DOI: 10.1021/jm0490641 BindingDB Entry DOI: 10.7270/Q2KS6R3J
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50248314 (CHEMBL474746 | N-hydroxy-3-(1-(3-hydroxypropyl)-2-...) Show SMILES CC(Cc1nc2cc(\C=C\C(=O)NO)ccc2n1CCCO)c1ccccc1 Show InChI InChI=1S/C22H25N3O3/c1-16(18-6-3-2-4-7-18)14-21-23-19-15-17(9-11-22(27)24-28)8-10-20(19)25(21)12-5-13-26/h2-4,6-11,15-16,26,28H,5,12-14H2,1H3,(H,24,27)/b11-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043270 (4'-[2-Butyl-6-(2-oxo-piperidin-1-yl)-benzoimidazol...) Show SMILES CCCCc1nc2ccc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)N1CCCCC1=O Show InChI InChI=1S/C30H31N3O3/c1-2-3-10-28-31-26-17-16-23(32-18-7-6-11-29(32)34)19-27(26)33(28)20-21-12-14-22(15-13-21)24-8-4-5-9-25(24)30(35)36/h4-5,8-9,12-17,19H,2-3,6-7,10-11,18,20H2,1H3,(H,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043265 (4'-(2-Butyl-6-pentanoylamino-benzoimidazol-1-ylmet...) Show SMILES CCCCC(=O)Nc1ccc2nc(CCCC)n(Cc3ccc(cc3)-c3ccccc3C(O)=O)c2c1 Show InChI InChI=1S/C30H33N3O3/c1-3-5-11-28-32-26-18-17-23(31-29(34)12-6-4-2)19-27(26)33(28)20-21-13-15-22(16-14-21)24-9-7-8-10-25(24)30(35)36/h7-10,13-19H,3-6,11-12,20H2,1-2H3,(H,31,34)(H,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50248261 (CHEMBL475145 | N-hydroxy-3-(1-(3-hydroxypropyl)-2-...) Show SMILES CC(C)Cc1nc2cc(\C=C\C(=O)NO)ccc2n1CCCO Show InChI InChI=1S/C17H23N3O3/c1-12(2)10-16-18-14-11-13(5-7-17(22)19-23)4-6-15(14)20(16)8-3-9-21/h4-7,11-12,21,23H,3,8-10H2,1-2H3,(H,19,22)/b7-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 by fluorimetric assay				Bioorg Med Chem Lett 19: 1403-8 (2009) Article DOI: 10.1016/j.bmcl.2009.01.041 BindingDB Entry DOI: 10.7270/Q2FT8KX3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50030559 (7S,8S-(betaMeF)2SP | CHEMBL2371143 | FVPTDVG-Tic-F...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6@@H](-[#6])-c1ccccc1)-[#6@@H](-[#6])-c1ccccc1)-[#6](-[#7])=O Show InChI InChI=1S/C65H102N18O13S/c1-37(2)35-47(58(90)76-43(55(70)87)29-34-97-5)75-52(86)36-74-61(93)53(38(3)40-17-8-6-9-18-40)81-62(94)54(39(4)41-19-10-7-11-20-41)80-57(89)45(26-28-51(69)85)77-56(88)44(25-27-50(68)84)78-59(91)49-24-16-33-83(49)64(96)46(22-12-13-30-66)79-60(92)48-23-15-32-82(48)63(95)42(67)21-14-31-73-65(71)72/h6-11,17-20,37-39,42-49,53-54H,12-16,21-36,66-67H2,1-5H3,(H2,68,84)(H2,69,85)(H2,70,87)(H,74,93)(H,75,86)(H,76,90)(H,77,88)(H,78,91)(H,79,92)(H,80,89)(H,81,94)(H4,71,72,73)/t38-,39-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	146	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zürich Curated by ChEMBL					Assay Description CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.				J Med Chem 41: 117-23 (1998) Article DOI: 10.1021/jm970533r BindingDB Entry DOI: 10.7270/Q2736Q0S
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50043275 (4'-(6-Dimethylaminomethyl-4-methyl-2-propyl-benzoi...) Show SMILES CCCc1nc2c(C)cc(CN(C)C)cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O Show InChI InChI=1S/C28H31N3O2/c1-5-8-26-29-27-19(2)15-21(17-30(3)4)16-25(27)31(26)18-20-11-13-22(14-12-20)23-9-6-7-10-24(23)28(32)33/h6-7,9-16H,5,8,17-18H2,1-4H3,(H,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Karl Thomae GmbH Curated by ChEMBL					Assay Description Inhibition of specific binding of [125I]-angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation				J Med Chem 36: 4040-51 (1994) BindingDB Entry DOI: 10.7270/Q2V98746
					More data for this Ligand-Target Pair

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