Compile Data Set for Download or QSAR

Found 156 hits with Last Name = 'wang' and Initial = 'zy'   

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
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370555 ((1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...) Show SMILES O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:3.2,1.0,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)| Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50365773 (CHEMBL1956552) Show SMILES CCN(CC)CCCNc1ccc2C(=O)c3cccc4ccnc(-c2c1)c34 Show InChI InChI=1S/C23H25N3O/c1-3-26(4-2)14-6-12-24-17-9-10-18-20(15-17)22-21-16(11-13-25-22)7-5-8-19(21)23(18)27/h5,7-11,13,15,24H,3-4,6,12,14H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry& Chemical Engineering of Guangxi Normal University Curated by ChEMBL					Assay Description Non-competitive inhibition of Electrophorus electricus AChE assessed as hydrolysis of acetylthiocholineiodide after 15 mins incubation by spectrophot...				Bioorg Med Chem Lett 22: 2257-61 (2012) Article DOI: 10.1016/j.bmcl.2012.01.090 BindingDB Entry DOI: 10.7270/Q2HH6KJX
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606592 (CHEMBL5219838) Show SMILES Nc1cc(Br)cc2[nH]ncc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50200540 (CHEMBL3972619) Show SMILES Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1 Show InChI InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50200540 (CHEMBL3972619) Show SMILES Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1 Show InChI InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.98E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50606592 (CHEMBL5219838) Show SMILES Nc1cc(Br)cc2[nH]ncc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	4.48E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50207089 (D-1-Methyltryptophan | D-1MT | Indoximod) Show SMILES Cn1cc(C[C@@H](N)C(O)=O)c2ccccc12 |r| Show InChI InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50285416 (CHEMBL4161733) Show SMILES [H][C@]1(CC[C@@H](CC1)c1ccnc2ccc(F)cc12)[C@@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:18.21,1.0,wD:4.7,(66.16,-9.22,;66.17,-7.68,;66.16,-6.15,;67.5,-5.38,;68.84,-6.15,;68.83,-7.69,;67.5,-8.46,;70.18,-5.39,;71.5,-6.16,;72.84,-5.4,;72.84,-3.85,;71.5,-3.08,;71.5,-1.55,;70.17,-.79,;68.84,-1.56,;67.5,-.8,;68.85,-3.09,;70.18,-3.85,;64.83,-8.46,;64.84,-10,;63.5,-7.69,;63.49,-6.14,;62.16,-8.46,;60.83,-7.69,;59.49,-8.47,;58.15,-7.69,;58.16,-6.14,;56.82,-5.38,;59.49,-5.38,;60.83,-6.14,)| Show InChI InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50562497 (CHEMBL4778760) Show SMILES C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCc2c1)C(=O)C1CCOCC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50590774 (CHEMBL5203175) Show SMILES O[C@@H](C1CCCCC1)c1cc(Cl)cc2cncn12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50126143 (Epacadostat | INCB-024360) Show SMILES NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O Show InChI InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Equus caballus (Horse))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry& Chemical Engineering of Guangxi Normal University Curated by ChEMBL					Assay Description Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method				Bioorg Med Chem Lett 22: 2257-61 (2012) Article DOI: 10.1016/j.bmcl.2012.01.090 BindingDB Entry DOI: 10.7270/Q2HH6KJX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50590774 (CHEMBL5203175) Show SMILES O[C@@H](C1CCCCC1)c1cc(Cl)cc2cncn12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606613 (CHEMBL5219865) Show SMILES O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50590773 (CHEMBL5177466) Show SMILES NC(=O)Nc1ccc(cc1)-c1c[nH]c2cc(F)ccc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50126143 (Epacadostat | INCB-024360) Show SMILES NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O Show InChI InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50590773 (CHEMBL5177466) Show SMILES NC(=O)Nc1ccc(cc1)-c1c[nH]c2cc(F)ccc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370555 ((1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...) Show SMILES O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:3.2,1.0,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)| Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606612 (CHEMBL5220396) Show SMILES O[C@H]1CCCC[C@@H]1CNc1cc(Br)cc2[nH]ncc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606610 (CHEMBL5220677) Show SMILES OC1CCCCC1CNc1cc(Br)cc2[nH]ncc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606620 (CHEMBL5218595) Show SMILES O[C@@H]1CCCC[C@H]1CNc1cc(Cl)cc2[nH]ncc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry& Chemical Engineering of Guangxi Normal University Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method				Bioorg Med Chem Lett 22: 2257-61 (2012) Article DOI: 10.1016/j.bmcl.2012.01.090 BindingDB Entry DOI: 10.7270/Q2HH6KJX
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM370555 ((1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...) Show SMILES O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:3.2,1.0,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)| Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606628 (CHEMBL5220436) Show SMILES CC(=O)O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50365773 (CHEMBL1956552) Show SMILES CCN(CC)CCCNc1ccc2C(=O)c3cccc4ccnc(-c2c1)c34 Show InChI InChI=1S/C23H25N3O/c1-3-26(4-2)14-6-12-24-17-9-10-18-20(15-17)22-21-16(11-13-25-22)7-5-8-19(21)23(18)27/h5,7-11,13,15,24H,3-4,6,12,14H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry& Chemical Engineering of Guangxi Normal University Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method				Bioorg Med Chem Lett 22: 2257-61 (2012) Article DOI: 10.1016/j.bmcl.2012.01.090 BindingDB Entry DOI: 10.7270/Q2HH6KJX
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606631 (CHEMBL5218978) Show SMILES Cl[C@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50606591 (CHEMBL5219380) Show SMILES CC1(C)CN(CCN1S(C)(=O)=O)c1cc(Br)cc2[nH]ncc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50606631 (CHEMBL5218978) Show SMILES Cl[C@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50504430 (CHEMBL4474330) Show SMILES [H][C@@]12C[C@]3(OC(=O)C=C3C[C@@H]1N(CCC)C(=O)CCCCCCC(=O)N(CCC)[C@H]1CC3=CC(=O)O[C@]33C[C@@]1([H])N1CCCC[C@@]31[H])[C@]1([H])CCCCN21 |r,c:7,t:33| Show InChI InChI=1S/C40H58N4O6/c1-3-17-43(29-21-27-23-37(47)49-39(27)25-31(29)41-19-11-9-13-33(39)41)35(45)15-7-5-6-8-16-36(46)44(18-4-2)30-22-28-24-38(48)50-40(28)26-32(30)42-20-12-10-14-34(40)42/h23-24,29-34H,3-22,25-26H2,1-2H3/t29-,30-,31+,32+,33-,34-,39+,40+/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Reversal of P-gp mediated multidrug resistance in human HepG2/DOX cells assessed as doxorubicin IC50 at 10 uM measured within 48 hrs by MTT assay (Rv...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111726 BindingDB Entry DOI: 10.7270/Q20R9SNN
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606593 (CHEMBL5219702) Show SMILES OCC(Nc1cc(Br)cc2[nH]ncc12)c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606629 (CHEMBL5219595) Show SMILES N[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606622 (CHEMBL5219170) Show SMILES O[C@@H]1CCCC[C@H]1CNc1cc(cc2[nH]ncc12)C(F)(F)F |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606621 (CHEMBL5220129) Show SMILES Cc1cc(NC[C@@H]2CCCC[C@H]2O)c2cn[nH]c2c1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606591 (CHEMBL5219380) Show SMILES CC1(C)CN(CCN1S(C)(=O)=O)c1cc(Br)cc2[nH]ncc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606609 (CHEMBL5218511) Show SMILES ON=C1CCC(CNc2cc(Br)cc3[nH]ncc23)CC1 |(6.16,-2.13,;5.39,-.8,;3.85,-.8,;3.09,-2.14,;1.55,-2.14,;.78,-.8,;-.76,-.8,;-1.53,.54,;-3.07,.54,;-3.85,1.87,;-5.39,1.87,;-6.16,3.2,;-6.16,.53,;-5.39,-.81,;-5.85,-2.28,;-4.6,-3.2,;-3.38,-2.32,;-3.85,-.81,;1.55,.53,;3.08,.53,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50365771 (CHEMBL1956550) Show SMILES CN(C)CCCNc1ccc2C(=O)c3cccc4ccnc(-c2c1)c34 Show InChI InChI=1S/C21H21N3O/c1-24(2)12-4-10-22-15-7-8-16-18(13-15)20-19-14(9-11-23-20)5-3-6-17(19)21(16)25/h3,5-9,11,13,22H,4,10,12H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	490	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry& Chemical Engineering of Guangxi Normal University Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method				Bioorg Med Chem Lett 22: 2257-61 (2012) Article DOI: 10.1016/j.bmcl.2012.01.090 BindingDB Entry DOI: 10.7270/Q2HH6KJX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50365781 (CHEMBL1956560) Show SMILES O=C1c2ccc(NCCCN3CCCCC3)cc2-c2nccc3cccc1c23 Show InChI InChI=1S/C24H25N3O/c28-24-19-9-8-18(25-11-5-15-27-13-2-1-3-14-27)16-21(19)23-22-17(10-12-26-23)6-4-7-20(22)24/h4,6-10,12,16,25H,1-3,5,11,13-15H2	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry& Chemical Engineering of Guangxi Normal University Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method				Bioorg Med Chem Lett 22: 2257-61 (2012) Article DOI: 10.1016/j.bmcl.2012.01.090 BindingDB Entry DOI: 10.7270/Q2HH6KJX
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50606613 (CHEMBL5219865) Show SMILES O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	640	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50606629 (CHEMBL5219595) Show SMILES N[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50365772 (CHEMBL1956551) Show SMILES CCN(CC)CCNc1ccc2C(=O)c3cccc4ccnc(-c2c1)c34 Show InChI InChI=1S/C22H23N3O/c1-3-25(4-2)13-12-23-16-8-9-17-19(14-16)21-20-15(10-11-24-21)6-5-7-18(20)22(17)26/h5-11,14,23H,3-4,12-13H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry& Chemical Engineering of Guangxi Normal University Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method				Bioorg Med Chem Lett 22: 2257-61 (2012) Article DOI: 10.1016/j.bmcl.2012.01.090 BindingDB Entry DOI: 10.7270/Q2HH6KJX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50365779 (CHEMBL1956558) Show SMILES O=C1c2ccc(NCCCN3CCCC3)cc2-c2nccc3cccc1c23 Show InChI InChI=1S/C23H23N3O/c27-23-18-8-7-17(24-10-4-14-26-12-1-2-13-26)15-20(18)22-21-16(9-11-25-22)5-3-6-19(21)23/h3,5-9,11,15,24H,1-2,4,10,12-14H2	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry& Chemical Engineering of Guangxi Normal University Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method				Bioorg Med Chem Lett 22: 2257-61 (2012) Article DOI: 10.1016/j.bmcl.2012.01.090 BindingDB Entry DOI: 10.7270/Q2HH6KJX
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606608 (CHEMBL5218714) Show SMILES Brc1cc(NCC2CCCCC2)c2cn[nH]c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	860	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50606630 (CHEMBL5219723) Show SMILES N[C@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	910	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50606608 (CHEMBL5218714) Show SMILES Brc1cc(NCC2CCCCC2)c2cn[nH]c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50365780 (CHEMBL1956559) Show SMILES O=C1c2ccc(NCCN3CCCCC3)cc2-c2nccc3cccc1c23 Show InChI InChI=1S/C23H23N3O/c27-23-18-8-7-17(24-11-14-26-12-2-1-3-13-26)15-20(18)22-21-16(9-10-25-22)5-4-6-19(21)23/h4-10,15,24H,1-3,11-14H2	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry& Chemical Engineering of Guangxi Normal University Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method				Bioorg Med Chem Lett 22: 2257-61 (2012) Article DOI: 10.1016/j.bmcl.2012.01.090 BindingDB Entry DOI: 10.7270/Q2HH6KJX
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50365772 (CHEMBL1956551) Show SMILES CCN(CC)CCNc1ccc2C(=O)c3cccc4ccnc(-c2c1)c34 Show InChI InChI=1S/C22H23N3O/c1-3-25(4-2)13-12-23-16-8-9-17-19(14-16)21-20-15(10-11-24-21)6-5-7-18(20)22(17)26/h5-11,14,23H,3-4,12-13H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry& Chemical Engineering of Guangxi Normal University Curated by ChEMBL					Assay Description Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method				Bioorg Med Chem Lett 22: 2257-61 (2012) Article DOI: 10.1016/j.bmcl.2012.01.090 BindingDB Entry DOI: 10.7270/Q2HH6KJX
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50365771 (CHEMBL1956550) Show SMILES CN(C)CCCNc1ccc2C(=O)c3cccc4ccnc(-c2c1)c34 Show InChI InChI=1S/C21H21N3O/c1-24(2)12-4-10-22-15-7-8-16-18(13-15)20-19-14(9-11-23-20)5-3-6-17(19)21(16)25/h3,5-9,11,13,22H,4,10,12H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.19E+3	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry& Chemical Engineering of Guangxi Normal University Curated by ChEMBL					Assay Description Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method				Bioorg Med Chem Lett 22: 2257-61 (2012) Article DOI: 10.1016/j.bmcl.2012.01.090 BindingDB Entry DOI: 10.7270/Q2HH6KJX
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50504430 (CHEMBL4474330) Show SMILES [H][C@@]12C[C@]3(OC(=O)C=C3C[C@@H]1N(CCC)C(=O)CCCCCCC(=O)N(CCC)[C@H]1CC3=CC(=O)O[C@]33C[C@@]1([H])N1CCCC[C@@]31[H])[C@]1([H])CCCCN21 |r,c:7,t:33| Show InChI InChI=1S/C40H58N4O6/c1-3-17-43(29-21-27-23-37(47)49-39(27)25-31(29)41-19-11-9-13-33(39)41)35(45)15-7-5-6-8-16-36(46)44(18-4-2)30-22-28-24-38(48)50-40(28)26-32(30)42-20-12-10-14-34(40)42/h23-24,29-34H,3-22,25-26H2,1-2H3/t29-,30-,31+,32+,33-,34-,39+,40+/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Reversal of P-gp mediated multidrug resistance in human MCF7/ADM cells assessed as doxorubicin IC50 at 10 uM measured within 48 hrs by MTT assay (Rvb...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111726 BindingDB Entry DOI: 10.7270/Q20R9SNN
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50606626 (CHEMBL5221020) Show SMILES O[C@@H]1CCCC[C@H]1CNc1c(Br)ccc2[nH]ncc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00303 BindingDB Entry DOI: 10.7270/Q2474G0K
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM81939 (CAS_52-53-9 | NSC_62969 | VERAPAMIL) Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Reversal of P-gp mediated multidrug resistance in human HepG2/DOX cells assessed as doxorubicin IC50 at 10 uM measured within 48 hrs by MTT assay (Rv...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111726 BindingDB Entry DOI: 10.7270/Q20R9SNN
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 156 total )  |  Next  |  Last  >>

Jump to: