Compile Data Set for Download or QSAR

Found 889 hits with Last Name = 'acharya' and Initial = 'r'   

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
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50073120 ((4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylam...) Show SMILES OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12 |r| Show InChI InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human fully glycosylated ACE N-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins follo...				J Med Chem 61: 10141-10154 (2018) Article DOI: 10.1021/acs.jmedchem.8b01309 BindingDB Entry DOI: 10.7270/Q2862K4R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50073120 ((4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylam...) Show SMILES OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12 |r| Show InChI InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human fully glycosylated ACE C-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins follo...				J Med Chem 61: 10141-10154 (2018) Article DOI: 10.1021/acs.jmedchem.8b01309 BindingDB Entry DOI: 10.7270/Q2862K4R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50367879 (LISINOPRIL) Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r| Show InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human ACE C-domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01924 BindingDB Entry DOI: 10.7270/Q2FT8QZ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50334215 ((+/-)-threo-3-Iodomethylphenidate | CHEMBL1641691) Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1cccc(I)c1 |r| Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-7-2-3-8-16-12)10-5-4-6-11(15)9-10/h4-6,9,12-13,16H,2-3,7-8H2,1H3/t12-,13-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Mylan School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig				Bioorg Med Chem 19: 504-12 (2011) Article DOI: 10.1016/j.bmc.2010.11.002 BindingDB Entry DOI: 10.7270/Q29Z9567
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50367879 (LISINOPRIL) Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r| Show InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human ACE N-domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01924 BindingDB Entry DOI: 10.7270/Q2FT8QZ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50189452 ((S)-2-((S)-6-amino-1-((S)-1-carboxy-2-(1H-indol-3-...) Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human ACE C-domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01924 BindingDB Entry DOI: 10.7270/Q2FT8QZ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50010477 (CHEMBL1233799) Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(O)(O)=O |r| Show InChI InChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Department of Chemistry Curated by ChEMBL					Assay Description Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate				ACS Med Chem Lett 5: 346-51 (2014) Article DOI: 10.1021/ml4004588 BindingDB Entry DOI: 10.7270/Q20C4X8P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50010479 (CHEMBL3264010) Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(O)(O)=O |r| Show InChI InChI=1S/C25H34N3O7P/c1-4-16(2)23(26-17(3)29)25(32)27-21(14-18-8-6-5-7-9-18)24(31)28-22(36(33,34)35)15-19-10-12-20(30)13-11-19/h5-13,16,21-23,30H,4,14-15H2,1-3H3,(H,26,29)(H,27,32)(H,28,31)(H2,33,34,35)/t16-,21-,22+,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Department of Chemistry Curated by ChEMBL					Assay Description Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate				ACS Med Chem Lett 5: 346-51 (2014) Article DOI: 10.1021/ml4004588 BindingDB Entry DOI: 10.7270/Q20C4X8P
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50327148 ((R)-methyl 2-(4-iodophenyl)-2-((R)-piperidin-2-yl)...) Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccc(I)cc1 |r| Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Mylan School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig				Bioorg Med Chem 19: 504-12 (2011) Article DOI: 10.1016/j.bmc.2010.11.002 BindingDB Entry DOI: 10.7270/Q29Z9567
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50085452 ((S)-2-[((S)-6-Amino-2-methanesulfonylamino-hexanoy...) Show SMILES CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(O)=O Show InChI InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PDB Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human testis ACE C-domain lacking unique O-glycosylated region, transmembrane anchor and cytoplasmic tail expressed in CHO cells using ...				J Med Chem 63: 5488-5500 (2020) Article DOI: 10.1021/acs.jmedchem.0c00441 BindingDB Entry DOI: 10.7270/Q2D2223Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410097 (US10370370, Compound 2-P1) Show SMILES Clc1cccc2c(N[C@H]3CN4CCC3CC4)noc12 |r,wU:8.7,(9.64,-6.36,;8.74,-5.11,;9.37,-3.71,;8.46,-2.46,;6.93,-2.62,;6.3,-4.03,;4.84,-4.5,;3.5,-3.73,;2.17,-4.5,;2.17,-6.04,;.84,-6.81,;-.5,-6.04,;-.5,-4.5,;.84,-3.73,;1.61,-5.07,;.12,-5.47,;4.84,-6.04,;6.3,-6.52,;7.21,-5.27,)| Show InChI InChI=1S/C14H16ClN3O/c15-11-3-1-2-10-13(11)19-17-14(10)16-12-8-18-6-4-9(12)5-7-18/h1-3,9,12H,4-8H2,(H,16,17)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50010478 (CHEMBL3264009) Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)P(O)(O)=O |r| Show InChI InChI=1S/C22H36N3O7P/c1-6-14(4)20(23-15(5)26)22(29)24-18(11-13(2)3)21(28)25-19(33(30,31)32)12-16-7-9-17(27)10-8-16/h7-10,13-14,18-20,27H,6,11-12H2,1-5H3,(H,23,26)(H,24,29)(H,25,28)(H2,30,31,32)/t14-,18-,19+,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Department of Chemistry Curated by ChEMBL					Assay Description Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate				ACS Med Chem Lett 5: 346-51 (2014) Article DOI: 10.1021/ml4004588 BindingDB Entry DOI: 10.7270/Q20C4X8P
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50062915 (CHEMBL827 | METHYLPHENIDATE | methyl (2R)-phenyl[(...) Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1 Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Mylan School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig				Bioorg Med Chem 19: 504-12 (2011) Article DOI: 10.1016/j.bmc.2010.11.002 BindingDB Entry DOI: 10.7270/Q29Z9567
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410113 (US10370370, Compound 9-P2) Show SMILES Clc1ccc2c(N[C@@H]3CN4CCC3CC4)noc2c1Cl |r,wD:7.6,(9.64,-2.82,;8.14,-3.14,;7.11,-1.99,;5.6,-2.31,;5.13,-3.78,;3.72,-4.4,;2.38,-3.63,;1.05,-4.4,;1.05,-5.94,;-.28,-6.71,;-1.62,-5.94,;-1.62,-4.4,;-.28,-3.63,;.49,-4.97,;-1,-5.36,;3.88,-5.93,;5.39,-6.25,;6.16,-4.92,;7.66,-4.6,;8.69,-5.75,)| Show InChI InChI=1S/C14H15Cl2N3O/c15-10-2-1-9-13(12(10)16)20-18-14(9)17-11-7-19-5-3-8(11)4-6-19/h1-2,8,11H,3-7H2,(H,17,18)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410139 (US10370370, Compound (R)-31) Show SMILES Cc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1Cl |r,wU:7.6,TLB:6:7:10.11:13.14,(3.34,-.16,;1.98,-.67,;.79,.31,;-.65,-.23,;-.9,-1.75,;-2.2,-2.58,;-3.63,-2.02,;-4.84,-2.98,;-4.55,-4.4,;-5.95,-3.75,;-5.69,-1.81,;-6.15,-.68,;-6.22,-2.35,;-7.72,-3.01,;-7.52,-4.42,;-1.97,-4.1,;-.52,-4.19,;.29,-2.73,;1.73,-2.19,;2.85,-3.11,)| Show InChI InChI=1S/C15H18ClN3O/c1-9-2-3-11-14(13(9)16)20-18-15(11)17-12-8-19-6-4-10(12)5-7-19/h2-3,10,12H,4-8H2,1H3,(H,17,18)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322432 ((R)-7-phenyl-N-(1'-azaspiro[cyclopropane-1,2'-bicy...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(-c3ccccc3)c2s1 Show InChI InChI=1S/C24H24N2OS/c27-23(25-22-17-9-13-26(14-10-17)24(22)11-12-24)20-15-18-7-4-8-19(21(18)28-20)16-5-2-1-3-6-16/h1-8,15,17,22H,9-14H2,(H,25,27)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410109 (US10370370, Compound 7-P2) Show SMILES COc1ccc2c(N[C@@H]3CN4CCC3CC4)noc2c1 |r,wD:8.7,(9.52,-1.64,;9.04,-3.1,;7.54,-3.42,;6.5,-2.28,;5,-2.6,;4.52,-4.06,;3.12,-4.69,;1.78,-3.92,;.45,-4.69,;.45,-6.23,;-.89,-7,;-2.22,-6.23,;-2.22,-4.69,;-.89,-3.92,;-.12,-5.25,;-1.6,-5.65,;3.28,-6.22,;4.78,-6.54,;5.55,-5.2,;7.06,-4.88,)| Show InChI InChI=1S/C15H19N3O2/c1-19-11-2-3-12-14(8-11)20-17-15(12)16-13-9-18-6-4-10(13)5-7-18/h2-3,8,10,13H,4-7,9H2,1H3,(H,16,17)/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410099 (US10370370, Compound 3-P1) Show SMILES Clc1ccc2c(NC3CN4CCC3CC4)noc2c1 |(9.64,-3.27,;8.16,-3.67,;7.25,-2.42,;5.72,-2.58,;5.09,-3.99,;3.63,-4.47,;2.3,-3.7,;.96,-4.47,;.96,-6.01,;-.37,-6.78,;-1.71,-6.01,;-1.71,-4.47,;-.37,-3.7,;.4,-5.03,;-1.09,-5.43,;3.63,-6.01,;5.09,-6.48,;6,-5.24,;7.53,-5.08,)| Show InChI InChI=1S/C14H16ClN3O/c15-10-1-2-11-13(7-10)19-17-14(11)16-12-8-18-5-3-9(12)4-6-18/h1-2,7,9,12H,3-6,8H2,(H,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50010478 (CHEMBL3264009) Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)P(O)(O)=O |r| Show InChI InChI=1S/C22H36N3O7P/c1-6-14(4)20(23-15(5)26)22(29)24-18(11-13(2)3)21(28)25-19(33(30,31)32)12-16-7-9-17(27)10-8-16/h7-10,13-14,18-20,27H,6,11-12H2,1-5H3,(H,23,26)(H,24,29)(H,25,28)(H2,30,31,32)/t14-,18-,19+,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Department of Chemistry Curated by ChEMBL					Assay Description Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate				ACS Med Chem Lett 5: 346-51 (2014) Article DOI: 10.1021/ml4004588 BindingDB Entry DOI: 10.7270/Q20C4X8P
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50583450 (CHEMBL5077796) Show SMILES CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human ACE C-domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01924 BindingDB Entry DOI: 10.7270/Q2FT8QZ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322406 ((R)-7-cyclopropyl-N-(1'-azaspiro[cyclopropane-1,2'...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(C3CC3)c2s1 Show InChI InChI=1S/C21H24N2OS/c24-20(22-19-14-6-10-23(11-7-14)21(19)8-9-21)17-12-15-2-1-3-16(13-4-5-13)18(15)25-17/h1-3,12-14,19H,4-11H2,(H,22,24)/t19-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322274 (7-chloro-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[...) Show SMILES Clc1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H19ClN2OS/c19-13-3-1-2-12-10-14(23-15(12)13)17(22)20-16-11-4-8-21(9-5-11)18(16)6-7-18/h1-3,10-11,16H,4-9H2,(H,20,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410112 (US10370370, Compound 9-P1) Show SMILES Clc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1Cl |r,wU:7.6,(9.64,-2.82,;8.14,-3.14,;7.11,-1.99,;5.6,-2.31,;5.13,-3.78,;3.72,-4.4,;2.38,-3.63,;1.05,-4.4,;1.05,-5.94,;-.28,-6.71,;-1.62,-5.94,;-1.62,-4.4,;-.28,-3.63,;.49,-4.97,;-1,-5.36,;3.88,-5.93,;5.39,-6.25,;6.16,-4.92,;7.66,-4.6,;8.69,-5.75,)| Show InChI InChI=1S/C14H15Cl2N3O/c15-10-2-1-9-13(12(10)16)20-18-14(9)17-11-7-19-5-3-8(11)4-6-19/h1-2,8,11H,3-7H2,(H,17,18)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	43.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410152 (US10370370, Compound (R)-43) Show SMILES Brc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1 |r,wU:7.6,TLB:6:7:10.11:13.14,(4.08,.45,;2.72,-.06,;1.53,.92,;.09,.38,;-.16,-1.14,;-1.46,-1.97,;-2.9,-1.4,;-4.1,-2.36,;-3.82,-3.79,;-5.21,-3.14,;-4.95,-1.2,;-5.41,-.07,;-5.48,-1.74,;-6.98,-2.4,;-6.78,-3.81,;-1.23,-3.49,;.22,-3.58,;1.02,-2.12,;2.47,-1.58,)| Show InChI InChI=1S/C14H16BrN3O/c15-10-1-2-11-13(7-10)19-17-14(11)16-12-8-18-5-3-9(12)4-6-18/h1-2,7,9,12H,3-6,8H2,(H,16,17)/t12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410148 (US10370370, Compound (R)-41) Show SMILES Fc1c(Cl)ccc2c(N[C@H]3CN4CCC3CC4)noc12 |r,wU:9.8,TLB:8:9:12.13:15.16,(3.31,-2.68,;2.19,-1.76,;2.44,-.24,;3.8,.27,;1.25,.74,;-.19,.2,;-.44,-1.32,;-1.74,-2.15,;-3.17,-1.59,;-4.38,-2.55,;-4.09,-3.97,;-5.49,-3.32,;-5.23,-1.38,;-5.69,-.25,;-5.76,-1.92,;-7.26,-2.58,;-7.06,-3.99,;-1.51,-3.67,;-.06,-3.76,;.75,-2.3,)| Show InChI InChI=1S/C14H15ClFN3O/c15-10-2-1-9-13(12(10)16)20-18-14(9)17-11-7-19-5-3-8(11)4-6-19/h1-2,8,11H,3-7H2,(H,17,18)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322452 ((R)-6-chloro-7-methyl-N-(1'-azaspiro[cyclopropane-...) Show SMILES Cc1c(Cl)ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C19H21ClN2OS/c1-11-14(20)3-2-13-10-15(24-16(11)13)18(23)21-17-12-4-8-22(9-5-12)19(17)6-7-19/h2-3,10,12,17H,4-9H2,1H3,(H,21,23)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322274 (7-chloro-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[...) Show SMILES Clc1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H19ClN2OS/c19-13-3-1-2-12-10-14(23-15(12)13)17(22)20-16-11-4-8-21(9-5-11)18(16)6-7-18/h1-3,10-11,16H,4-9H2,(H,20,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322387 ((R)-6,7-dichloro-N-(1'-azaspiro[cyclopropane-1,2'-...) Show SMILES Clc1ccc2cc(sc2c1Cl)C(=O)N[C@@H]1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H18Cl2N2OS/c19-12-2-1-11-9-13(24-15(11)14(12)20)17(23)21-16-10-3-7-22(8-4-10)18(16)5-6-18/h1-2,9-10,16H,3-8H2,(H,21,23)/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	54.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410101 (US10370370, Compound (R)-3) Show SMILES Clc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1 |r,wU:7.6,(9.64,-3.27,;8.16,-3.67,;7.25,-2.42,;5.72,-2.58,;5.09,-3.99,;3.63,-4.47,;2.3,-3.7,;.96,-4.47,;.96,-6.01,;-.37,-6.78,;-1.71,-6.01,;-1.71,-4.47,;-.37,-3.7,;.4,-5.03,;-1.09,-5.43,;3.63,-6.01,;5.09,-6.48,;6,-5.24,;7.53,-5.08,)| Show InChI InChI=1S/C14H16ClN3O/c15-10-1-2-11-13(7-10)19-17-14(11)16-12-8-18-5-3-9(12)4-6-18/h1-2,7,9,12H,3-6,8H2,(H,16,17)/t12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322402 ((R)-7-methoxy-N-(1'-azaspiro[cyclopropane-1,2'-bic...) Show SMILES COc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C19H22N2O2S/c1-23-14-4-2-3-13-11-15(24-16(13)14)18(22)20-17-12-5-9-21(10-6-12)19(17)7-8-19/h2-4,11-12,17H,5-10H2,1H3,(H,20,22)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410112 (US10370370, Compound 9-P1) Show SMILES Clc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1Cl |r,wU:7.6,(9.64,-2.82,;8.14,-3.14,;7.11,-1.99,;5.6,-2.31,;5.13,-3.78,;3.72,-4.4,;2.38,-3.63,;1.05,-4.4,;1.05,-5.94,;-.28,-6.71,;-1.62,-5.94,;-1.62,-4.4,;-.28,-3.63,;.49,-4.97,;-1,-5.36,;3.88,-5.93,;5.39,-6.25,;6.16,-4.92,;7.66,-4.6,;8.69,-5.75,)| Show InChI InChI=1S/C14H15Cl2N3O/c15-10-2-1-9-13(12(10)16)20-18-14(9)17-11-7-19-5-3-8(11)4-6-19/h1-2,8,11H,3-7H2,(H,17,18)/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	59.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322271 (N-(1''-azaspiro[cyclopropane-1,2''-bicyclo[2.2.2]o...) Show SMILES O=C(NC1C2CCN(CC2)C11CC1)c1cc2ccccc2s1 Show InChI InChI=1S/C18H20N2OS/c21-17(15-11-13-3-1-2-4-14(13)22-15)19-16-12-5-9-20(10-6-12)18(16)7-8-18/h1-4,11-12,16H,5-10H2,(H,19,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410144 (US10370370, Compound (R)-35) Show SMILES Fc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1Cl |r,wU:7.6,TLB:6:7:10.11:13.14,(3.62,.02,;2.26,-.49,;1.07,.48,;-.37,-.06,;-.63,-1.57,;-1.93,-2.4,;-3.36,-1.84,;-4.56,-2.8,;-4.28,-4.22,;-5.67,-3.58,;-5.41,-1.64,;-5.87,-.51,;-5.94,-2.18,;-7.44,-2.84,;-7.24,-4.25,;-1.7,-3.93,;-.25,-4.01,;.56,-2.55,;2,-2.01,;3.13,-2.94,)| Show InChI InChI=1S/C14H15ClFN3O/c15-12-10(16)2-1-9-13(12)20-18-14(9)17-11-7-19-5-3-8(11)4-6-19/h1-2,8,11H,3-7H2,(H,17,18)/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410096 (US10370370, Compound 1-P2) Show SMILES C1CN2CCC1[C@@H](C2)Nc1noc2ccccc12 |r,wD:6.9,(-.03,-5,;-.03,-6.54,;1.31,-7.31,;.59,-5.96,;2.08,-5.56,;1.31,-4.23,;2.64,-5,;2.64,-6.54,;3.97,-4.23,;5.31,-5,;5.31,-6.54,;6.77,-7.01,;7.68,-5.77,;9.21,-5.6,;9.84,-4.2,;8.93,-2.95,;7.4,-3.11,;6.77,-4.52,)| Show InChI InChI=1S/C14H17N3O/c1-2-4-13-11(3-1)14(16-18-13)15-12-9-17-7-5-10(12)6-8-17/h1-4,10,12H,5-9H2,(H,15,16)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	69	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410130 (US10370370, Compound (R)-23) Show SMILES Oc1c(Cl)ccc2c(N[C@H]3CN4CCC3CC4)noc12 |r,wU:9.8,TLB:8:9:12.13:15.16,(2.47,-3.45,;1.35,-2.52,;1.6,-1,;2.96,-.49,;.41,-.03,;-1.03,-.57,;-1.28,-2.09,;-2.58,-2.91,;-4.01,-2.35,;-5.22,-3.31,;-4.93,-4.73,;-6.33,-4.09,;-6.07,-2.15,;-6.52,-1.02,;-6.59,-2.69,;-8.1,-3.35,;-7.9,-4.76,;-2.35,-4.44,;-.9,-4.52,;-.09,-3.06,)| Show InChI InChI=1S/C14H16ClN3O2/c15-10-2-1-9-13(12(10)19)20-17-14(9)16-11-7-18-5-3-8(11)4-6-18/h1-2,8,11,19H,3-7H2,(H,16,17)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322275 (7-fluoro-N-(1''-azaspiro[cyclopropane-1,2''-bicycl...) Show SMILES Fc1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H19FN2OS/c19-13-3-1-2-12-10-14(23-15(12)13)17(22)20-16-11-4-8-21(9-5-11)18(16)6-7-18/h1-3,10-11,16H,4-9H2,(H,20,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50010477 (CHEMBL1233799) Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(O)(O)=O |r| Show InChI InChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Department of Chemistry Curated by ChEMBL					Assay Description Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate				ACS Med Chem Lett 5: 346-51 (2014) Article DOI: 10.1021/ml4004588 BindingDB Entry DOI: 10.7270/Q20C4X8P
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322440 ((R)-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[2.2.2...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1n[nH]c2ccccc12 Show InChI InChI=1S/C17H20N4O/c22-16(14-12-3-1-2-4-13(12)19-20-14)18-15-11-5-9-21(10-6-11)17(15)7-8-17/h1-4,11,15H,5-10H2,(H,18,22)(H,19,20)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322427 ((R)-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[2.2.2...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(-c3nccs3)c2s1 Show InChI InChI=1S/C21H21N3OS2/c25-19(23-18-13-4-9-24(10-5-13)21(18)6-7-21)16-12-14-2-1-3-15(17(14)27-16)20-22-8-11-26-20/h1-3,8,11-13,18H,4-7,9-10H2,(H,23,25)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	83	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322385 ((R)-6-chloro-N-(2,2-dimethylquinuclidin-3-yl)-7-me...) Show SMILES Cc1c(Cl)ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:14.15,(-3.98,2.31,;-3.98,.77,;-5.32,,;-6.65,.77,;-5.32,-1.54,;-3.98,-2.31,;-2.65,-1.54,;-1.18,-2.02,;-.28,-.77,;-1.18,.48,;-2.65,,;1.26,-.77,;2.03,-2.1,;2.03,.56,;3.57,.56,;4.34,1.9,;5.37,1.38,;5.95,.38,;5.88,-.77,;6.65,.56,;5.88,1.9,;4.34,-.77,;4.34,-2.31,;3.01,-1.54,)| Show InChI InChI=1S/C19H23ClN2OS/c1-11-14(20)5-4-13-10-15(24-16(11)13)18(23)21-17-12-6-8-22(9-7-12)19(17,2)3/h4-5,10,12,17H,6-9H2,1-3H3,(H,21,23)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	92	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322280 (N-(1''-azaspiro[cyclopropane-1,2''-bicyclo[2.2.2]o...) Show SMILES FC(F)(F)c1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C19H19F3N2OS/c20-19(21,22)13-3-1-2-12-10-14(26-15(12)13)17(25)23-16-11-4-8-24(9-5-11)18(16)6-7-18/h1-3,10-11,16H,4-9H2,(H,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322368 ((R)-N-(2,2-dimethylquinuclidin-3-yl)-7-phenylbenzo...) Show SMILES CC1(C)[C@H](NC(=O)c2cc3cccc(-c4ccccc4)c3s2)C2CCN1CC2 |wD:3.3,(3.67,-3.85,;3.67,-2.31,;2.34,-3.08,;2.9,-.98,;1.36,-.98,;.59,-2.31,;1.36,-3.64,;-.95,-2.31,;-1.85,-3.56,;-3.32,-3.08,;-4.65,-3.85,;-5.98,-3.08,;-5.98,-1.54,;-4.65,-.77,;-4.65,.77,;-5.98,1.54,;-5.98,3.08,;-4.65,3.85,;-3.32,3.08,;-3.32,1.54,;-3.32,-1.54,;-1.85,-1.06,;3.67,.36,;4.71,-.16,;5.28,-1.16,;5.21,-2.31,;5.98,-.98,;5.21,.36,)| Show InChI InChI=1S/C24H26N2OS/c1-24(2)22(17-11-13-26(24)14-12-17)25-23(27)20-15-18-9-6-10-19(21(18)28-20)16-7-4-3-5-8-16/h3-10,15,17,22H,11-14H2,1-2H3,(H,25,27)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322451 ((R)-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[2.2.2...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2ccc3OCCCc3c2s1 Show InChI InChI=1S/C21H24N2O2S/c24-20(22-19-13-5-9-23(10-6-13)21(19)7-8-21)17-12-14-3-4-16-15(18(14)26-17)2-1-11-25-16/h3-4,12-13,19H,1-2,5-11H2,(H,22,24)/t19-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50583449 (CHEMBL5075705) Show SMILES CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human ACE C-domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01924 BindingDB Entry DOI: 10.7270/Q2FT8QZ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322283 (6-amino-N-(1''-azaspiro[cyclopropane-1,2''-bicyclo...) Show SMILES Nc1ccc2cc(sc2c1)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H21N3OS/c19-13-2-1-12-9-15(23-14(12)10-13)17(22)20-16-11-3-7-21(8-4-11)18(16)5-6-18/h1-2,9-11,16H,3-8,19H2,(H,20,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322401 ((R)-7-cyano-N-(1'-azaspiro[cyclopropane-1,2'-bicyc...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(C#N)c2s1 Show InChI InChI=1S/C19H19N3OS/c20-11-14-3-1-2-13-10-15(24-16(13)14)18(23)21-17-12-4-8-22(9-5-12)19(17)6-7-19/h1-3,10,12,17H,4-9H2,(H,21,23)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322193 ((R)-7-chloro-N-(2,2-dimethylquinuclidin-3-yl)benzo...) Show SMILES CC1(C)[C@H](NC(=O)c2cc3cccc(Cl)c3s2)C2CCN1CC2 |wD:3.3,(3.67,-2.31,;3.67,-.77,;2.34,-1.54,;2.9,.56,;1.36,.56,;.59,-.77,;1.36,-2.1,;-.95,-.77,;-1.85,-2.02,;-3.32,-1.54,;-4.65,-2.31,;-5.98,-1.54,;-5.98,,;-4.65,.77,;-4.65,2.31,;-3.32,,;-1.85,.48,;3.67,1.9,;4.71,1.38,;5.28,.38,;5.21,-.77,;5.98,.56,;5.21,1.9,)| Show InChI InChI=1S/C18H21ClN2OS/c1-18(2)16(11-6-8-21(18)9-7-11)20-17(22)14-10-12-4-3-5-13(19)15(12)23-14/h3-5,10-11,16H,6-9H2,1-2H3,(H,20,22)/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322430 ((R)-7-(tert-butyl)-N-(1'-azaspiro[cyclopropane-1,2...) Show SMILES CC(C)(C)c1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C22H28N2OS/c1-21(2,3)16-6-4-5-15-13-17(26-18(15)16)20(25)23-19-14-7-11-24(12-8-14)22(19)9-10-22/h4-6,13-14,19H,7-12H2,1-3H3,(H,23,25)/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322277 (N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[2.2.2]oct...) Show SMILES O=C(NC1C2CCN(CC2)C11CC1)c1ccc2ccsc2c1 Show InChI InChI=1S/C18H20N2OS/c21-17(14-2-1-12-5-10-22-15(12)11-14)19-16-13-3-8-20(9-4-13)18(16)6-7-18/h1-2,5,10-11,13,16H,3-4,6-9H2,(H,19,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322275 (7-fluoro-N-(1''-azaspiro[cyclopropane-1,2''-bicycl...) Show SMILES Fc1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H19FN2OS/c19-13-3-1-2-12-10-14(23-15(12)13)17(22)20-16-11-4-8-21(9-5-11)18(16)6-7-18/h1-3,10-11,16H,4-9H2,(H,20,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair

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