Compile Data Set for Download or QSAR

Found 174 hits with Last Name = 'sugane' and Initial = 't'   

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
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM23274 ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain				Citation and Details Article DOI: 10.1039/d1md00089f BindingDB Entry DOI: 10.7270/Q24T6P2K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM23274 ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (141-206) as substrate by HPLC analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546871 (CHEMBL4745069) Show SMILES CS(=O)(=O)SCCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50048539 (CHEMBL3309328) Show SMILES CS(=O)(=O)SCCCN Show InChI InChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	7.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of recombinant Clostridium botulinum N-terminal 6His-tagged BoNT/A (Met1 to Phe425 residues) catalytic domain expressed in Es...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546870 (CHEMBL4790141) Show SMILES CS(=O)(=O)SCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546872 (CHEMBL4761825) Show SMILES CS(=O)(=O)SCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546874 (CHEMBL4795025) Show SMILES CS(=O)(=O)SCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546876 (CHEMBL4787837) Show SMILES CS(=O)(=O)SCCCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546880 (CHEMBL4799810) Show SMILES CS(=O)(=O)SCCCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546875 (CHEMBL4746123) Show SMILES CS(=O)(=O)SCCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50048539 (CHEMBL3309328) Show SMILES CS(=O)(=O)SCCCN Show InChI InChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	5.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincubate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546878 (CHEMBL4790780) Show SMILES CS(=O)(=O)SCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546879 (CHEMBL4787587) Show SMILES CS(=O)(=O)SCCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546877 (CHEMBL4743480) Show SMILES CS(=O)(=O)SCCCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546881 (CHEMBL4761785) Show SMILES CS(=O)(=O)SCCCCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.98E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50149871 ((R)-2-((3-(biphenyl-4-yloxy)-3-(4-fluorophenyl)pro...) Show SMILES CN(CC[C@@H](Oc1ccc(cc1)-c1ccccc1)c1ccc(F)cc1)CC(O)=O |r| Show InChI InChI=1S/C24H24FNO3/c1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18/h2-14,23H,15-17H2,1H3,(H,27,28)/t23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50102692 (4-Benzyloxy-N-(1-dimethylamino-cyclopentylmethyl)-...) Show SMILES COc1cc(cc(OC)c1OCc1ccccc1)C(=O)NCC1(CCCC1)N(C)C Show InChI InChI=1S/C24H32N2O4/c1-26(2)24(12-8-9-13-24)17-25-23(27)19-14-20(28-3)22(21(15-19)29-4)30-16-18-10-6-5-7-11-18/h5-7,10-11,14-15H,8-9,12-13,16-17H2,1-4H3,(H,25,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439754 (CHEMBL2419440) Show SMILES CCc1nnc(-c2ccc(nc2)-c2ccccc2)n1-c1cccc(C#N)c1C |(17.73,-47.68,;16.46,-48.55,;15.07,-47.89,;14.59,-46.43,;13.05,-46.43,;12.58,-47.9,;11.25,-48.66,;9.92,-47.87,;8.58,-48.63,;8.57,-50.17,;9.91,-50.95,;11.24,-50.19,;7.24,-50.94,;5.91,-50.15,;4.57,-50.92,;4.56,-52.46,;5.9,-53.23,;7.23,-52.47,;13.83,-48.8,;13.83,-50.34,;12.5,-51.11,;12.5,-52.65,;13.84,-53.42,;15.17,-52.65,;16.51,-53.42,;17.84,-54.17,;15.17,-51.1,;16.5,-50.33,)| Show InChI InChI=1S/C23H19N5/c1-3-22-26-27-23(28(22)21-11-7-10-18(14-24)16(21)2)19-12-13-20(25-15-19)17-8-5-4-6-9-17/h4-13,15H,3H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439750 (CHEMBL2419441) Show SMILES CCc1nnc(-c2ccc(nc2)-c2ccccc2)n1-c1ccccc1F |(35.66,-25.77,;34.52,-26.8,;33.06,-26.33,;32.58,-24.87,;31.04,-24.87,;30.56,-26.34,;29.23,-27.1,;27.9,-26.32,;26.57,-27.08,;26.56,-28.62,;27.89,-29.4,;29.23,-28.63,;25.22,-29.38,;23.89,-28.6,;22.55,-29.36,;22.55,-30.9,;23.88,-31.68,;25.22,-30.91,;31.81,-27.24,;31.82,-28.78,;30.49,-29.55,;30.49,-31.09,;31.82,-31.86,;33.16,-31.09,;33.15,-29.54,;34.48,-28.77,)| Show InChI InChI=1S/C21H17FN4/c1-2-20-24-25-21(26(20)19-11-7-6-10-17(19)22)16-12-13-18(23-14-16)15-8-4-3-5-9-15/h3-14H,2H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50335001 (3-Biphenyl-4-yl-4-(2-fluorophenyl)-5-methyl-4H-1,2...) Show SMILES Cc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1ccccc1F |(14.8,-4.75,;13.34,-4.27,;12.87,-2.81,;11.33,-2.81,;10.85,-4.27,;9.53,-5.05,;9.53,-6.59,;8.2,-7.36,;6.86,-6.59,;6.86,-5.06,;8.18,-4.28,;5.54,-7.37,;4.2,-6.6,;2.88,-7.37,;2.87,-8.92,;4.21,-9.69,;5.54,-8.92,;12.09,-5.18,;12.09,-6.71,;10.76,-7.47,;10.75,-9.01,;12.09,-9.79,;13.43,-9.01,;13.42,-7.47,;14.75,-6.7,)| Show InChI InChI=1S/C21H16FN3/c1-15-23-24-21(25(15)20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50335010 (3-Biphenyl-4-yl-5-ethyl-4-(2-fluorophenyl)-1,2,4-t...) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1ccccc1F |(31.78,4.31,;30.63,3.28,;29.17,3.76,;28.69,5.23,;27.15,5.23,;26.68,3.77,;25.35,2.99,;25.36,1.45,;24.03,.67,;22.69,1.44,;22.68,2.97,;24.01,3.75,;21.37,.67,;20.03,1.43,;18.7,.66,;18.7,-.88,;20.04,-1.65,;21.37,-.88,;27.92,2.86,;27.92,1.33,;26.58,.56,;26.58,-.98,;27.91,-1.75,;29.25,-.98,;29.25,.56,;30.58,1.33,)| Show InChI InChI=1S/C22H18FN3/c1-2-21-24-25-22(26(21)20-11-7-6-10-19(20)23)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 34-41 (2011) Article DOI: 10.1016/j.bmc.2011.11.038 BindingDB Entry DOI: 10.7270/Q2WM1DVF
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50335010 (3-Biphenyl-4-yl-5-ethyl-4-(2-fluorophenyl)-1,2,4-t...) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1ccccc1F |(31.78,4.31,;30.63,3.28,;29.17,3.76,;28.69,5.23,;27.15,5.23,;26.68,3.77,;25.35,2.99,;25.36,1.45,;24.03,.67,;22.69,1.44,;22.68,2.97,;24.01,3.75,;21.37,.67,;20.03,1.43,;18.7,.66,;18.7,-.88,;20.04,-1.65,;21.37,-.88,;27.92,2.86,;27.92,1.33,;26.58,.56,;26.58,-.98,;27.91,-1.75,;29.25,-.98,;29.25,.56,;30.58,1.33,)| Show InChI InChI=1S/C22H18FN3/c1-2-21-24-25-22(26(21)20-11-7-6-10-19(20)23)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2 (Rattus norvegicus)	BDBM50335010 (3-Biphenyl-4-yl-5-ethyl-4-(2-fluorophenyl)-1,2,4-t...) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1ccccc1F |(31.78,4.31,;30.63,3.28,;29.17,3.76,;28.69,5.23,;27.15,5.23,;26.68,3.77,;25.35,2.99,;25.36,1.45,;24.03,.67,;22.69,1.44,;22.68,2.97,;24.01,3.75,;21.37,.67,;20.03,1.43,;18.7,.66,;18.7,-.88,;20.04,-1.65,;21.37,-.88,;27.92,2.86,;27.92,1.33,;26.58,.56,;26.58,-.98,;27.91,-1.75,;29.25,-.98,;29.25,.56,;30.58,1.33,)| Show InChI InChI=1S/C22H18FN3/c1-2-21-24-25-22(26(21)20-11-7-6-10-19(20)23)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from Wistar rat brain GlyT2 after 10 mins by scintillation counting				Bioorg Med Chem 20: 34-41 (2011) Article DOI: 10.1016/j.bmc.2011.11.038 BindingDB Entry DOI: 10.7270/Q2WM1DVF
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2 (Rattus norvegicus)	BDBM50335010 (3-Biphenyl-4-yl-5-ethyl-4-(2-fluorophenyl)-1,2,4-t...) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1ccccc1F |(31.78,4.31,;30.63,3.28,;29.17,3.76,;28.69,5.23,;27.15,5.23,;26.68,3.77,;25.35,2.99,;25.36,1.45,;24.03,.67,;22.69,1.44,;22.68,2.97,;24.01,3.75,;21.37,.67,;20.03,1.43,;18.7,.66,;18.7,-.88,;20.04,-1.65,;21.37,-.88,;27.92,2.86,;27.92,1.33,;26.58,.56,;26.58,-.98,;27.91,-1.75,;29.25,-.98,;29.25,.56,;30.58,1.33,)| Show InChI InChI=1S/C22H18FN3/c1-2-21-24-25-22(26(21)20-11-7-6-10-19(20)23)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439740 (CHEMBL2419428) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc(CO)c1C |(14.92,-39.34,;13.65,-40.21,;12.26,-39.55,;11.78,-38.08,;10.24,-38.09,;9.77,-39.55,;8.44,-40.31,;7.11,-39.53,;5.78,-40.29,;5.76,-41.83,;7.1,-42.61,;8.44,-41.85,;4.43,-42.59,;3.1,-41.81,;1.76,-42.57,;1.75,-44.11,;3.09,-44.89,;4.42,-44.13,;11.02,-40.45,;11.03,-41.99,;9.7,-42.76,;9.69,-44.31,;11.03,-45.08,;12.37,-44.31,;13.7,-45.08,;13.7,-46.62,;12.36,-42.76,;13.69,-41.98,)| Show InChI InChI=1S/C24H23N3O/c1-3-23-25-26-24(27(23)22-11-7-10-21(16-28)17(22)2)20-14-12-19(13-15-20)18-8-5-4-6-9-18/h4-15,28H,3,16H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439745 (CHEMBL2419423) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1ccccc1C |(36.18,-5.89,;34.91,-6.76,;33.52,-6.09,;33.04,-4.63,;31.5,-4.63,;31.03,-6.1,;29.7,-6.86,;28.37,-6.08,;27.03,-6.84,;27.02,-8.38,;28.36,-9.16,;29.69,-8.39,;25.69,-9.14,;24.36,-8.36,;23.02,-9.12,;23.01,-10.66,;24.35,-11.44,;25.68,-10.67,;32.28,-7,;32.28,-8.54,;30.95,-9.31,;30.95,-10.85,;32.29,-11.63,;33.62,-10.85,;33.62,-9.3,;34.95,-8.53,)| Show InChI InChI=1S/C23H21N3/c1-3-22-24-25-23(26(22)21-12-8-7-9-17(21)2)20-15-13-19(14-16-20)18-10-5-4-6-11-18/h4-16H,3H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50360102 (CHEMBL1928735) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc2cccnc12 |(49.41,-6.17,;48.68,-7.53,;47.14,-7.57,;46.66,-6.11,;45.12,-6.11,;44.65,-7.58,;43.32,-8.34,;41.99,-7.56,;40.65,-8.32,;40.64,-9.86,;41.98,-10.64,;43.31,-9.87,;39.31,-10.62,;37.98,-9.84,;36.64,-10.61,;36.64,-12.15,;37.98,-12.92,;39.31,-12.15,;45.89,-8.48,;45.9,-10.02,;44.56,-10.79,;44.56,-12.33,;45.89,-13.1,;47.24,-12.32,;48.58,-13.08,;49.91,-12.29,;49.89,-10.74,;48.55,-9.99,;47.23,-10.77,)| Show InChI InChI=1S/C25H20N4/c1-2-23-27-28-25(21-15-13-19(14-16-21)18-8-4-3-5-9-18)29(23)22-12-6-10-20-11-7-17-26-24(20)22/h3-17H,2H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 34-41 (2011) Article DOI: 10.1016/j.bmc.2011.11.038 BindingDB Entry DOI: 10.7270/Q2WM1DVF
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439743 (CHEMBL2419425) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc(N)c1C |(37.67,-16.43,;36.4,-17.3,;35.01,-16.63,;34.53,-15.17,;32.99,-15.17,;32.52,-16.64,;31.19,-17.4,;29.86,-16.61,;28.53,-17.37,;28.51,-18.92,;29.85,-19.69,;31.18,-18.93,;27.18,-19.68,;25.85,-18.9,;24.51,-19.66,;24.5,-21.2,;25.84,-21.98,;27.17,-21.21,;33.77,-17.54,;33.77,-19.08,;32.45,-19.85,;32.44,-21.39,;33.78,-22.16,;35.12,-21.39,;36.45,-22.16,;35.11,-19.84,;36.44,-19.07,)| Show InChI InChI=1S/C23H22N4/c1-3-22-25-26-23(27(22)21-11-7-10-20(24)16(21)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3,24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2 (Rattus norvegicus)	BDBM50335001 (3-Biphenyl-4-yl-4-(2-fluorophenyl)-5-methyl-4H-1,2...) Show SMILES Cc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1ccccc1F |(14.8,-4.75,;13.34,-4.27,;12.87,-2.81,;11.33,-2.81,;10.85,-4.27,;9.53,-5.05,;9.53,-6.59,;8.2,-7.36,;6.86,-6.59,;6.86,-5.06,;8.18,-4.28,;5.54,-7.37,;4.2,-6.6,;2.88,-7.37,;2.87,-8.92,;4.21,-9.69,;5.54,-8.92,;12.09,-5.18,;12.09,-6.71,;10.76,-7.47,;10.75,-9.01,;12.09,-9.79,;13.43,-9.01,;13.42,-7.47,;14.75,-6.7,)| Show InChI InChI=1S/C21H16FN3/c1-15-23-24-21(25(15)20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,1H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439741 (CHEMBL2419427) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc(O)c1C |(34.05,-28.9,;32.78,-29.77,;31.39,-29.11,;30.91,-27.64,;29.37,-27.65,;28.9,-29.11,;27.57,-29.87,;26.24,-29.09,;24.9,-29.85,;24.89,-31.39,;26.23,-32.17,;27.56,-31.41,;23.56,-32.15,;22.23,-31.37,;20.89,-32.13,;20.88,-33.67,;22.22,-34.45,;23.55,-33.69,;30.15,-30.01,;30.15,-31.55,;28.82,-32.32,;28.82,-33.87,;30.15,-34.64,;31.49,-33.87,;32.83,-34.64,;31.49,-32.32,;32.82,-31.54,)| Show InChI InChI=1S/C23H21N3O/c1-3-22-24-25-23(26(22)20-10-7-11-21(27)16(20)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15,27H,3H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2 (Rattus norvegicus)	BDBM50439743 (CHEMBL2419425) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc(N)c1C |(37.67,-16.43,;36.4,-17.3,;35.01,-16.63,;34.53,-15.17,;32.99,-15.17,;32.52,-16.64,;31.19,-17.4,;29.86,-16.61,;28.53,-17.37,;28.51,-18.92,;29.85,-19.69,;31.18,-18.93,;27.18,-19.68,;25.85,-18.9,;24.51,-19.66,;24.5,-21.2,;25.84,-21.98,;27.17,-21.21,;33.77,-17.54,;33.77,-19.08,;32.45,-19.85,;32.44,-21.39,;33.78,-22.16,;35.12,-21.39,;36.45,-22.16,;35.11,-19.84,;36.44,-19.07,)| Show InChI InChI=1S/C23H22N4/c1-3-22-25-26-23(27(22)21-11-7-10-20(24)16(21)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3,24H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50360093 (CHEMBL1928737) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc2cnccc12 |(18.08,-15.77,;17.35,-17.13,;15.81,-17.17,;15.34,-15.71,;13.8,-15.71,;13.32,-17.17,;11.99,-17.94,;10.66,-17.16,;9.32,-17.92,;9.32,-19.46,;10.65,-20.24,;11.99,-19.47,;7.98,-20.22,;6.65,-19.44,;5.32,-20.21,;5.31,-21.75,;6.65,-22.52,;7.98,-21.75,;14.57,-18.08,;14.57,-19.62,;13.23,-20.39,;13.23,-21.92,;14.57,-22.7,;15.91,-21.92,;17.26,-22.68,;18.59,-21.89,;18.57,-20.34,;17.23,-19.59,;15.9,-20.37,)| Show InChI InChI=1S/C25H20N4/c1-2-24-27-28-25(20-13-11-19(12-14-20)18-7-4-3-5-8-18)29(24)23-10-6-9-21-17-26-16-15-22(21)23/h3-17H,2H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 34-41 (2011) Article DOI: 10.1016/j.bmc.2011.11.038 BindingDB Entry DOI: 10.7270/Q2WM1DVF
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50360093 (CHEMBL1928737) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc2cnccc12 |(18.08,-15.77,;17.35,-17.13,;15.81,-17.17,;15.34,-15.71,;13.8,-15.71,;13.32,-17.17,;11.99,-17.94,;10.66,-17.16,;9.32,-17.92,;9.32,-19.46,;10.65,-20.24,;11.99,-19.47,;7.98,-20.22,;6.65,-19.44,;5.32,-20.21,;5.31,-21.75,;6.65,-22.52,;7.98,-21.75,;14.57,-18.08,;14.57,-19.62,;13.23,-20.39,;13.23,-21.92,;14.57,-22.7,;15.91,-21.92,;17.26,-22.68,;18.59,-21.89,;18.57,-20.34,;17.23,-19.59,;15.9,-20.37,)| Show InChI InChI=1S/C25H20N4/c1-2-24-27-28-25(20-13-11-19(12-14-20)18-7-4-3-5-8-18)29(24)23-10-6-9-21-17-26-16-15-22(21)23/h3-17H,2H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50335011 (3-Biphenyl-4-yl-4-(2-fluorophenyl)-5-isopropyl-4H-...) Show SMILES CC(C)c1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1ccccc1F |(2.67,-3.47,;1.87,-4.79,;2.6,-6.14,;.33,-4.75,;-.15,-3.28,;-1.69,-3.28,;-2.16,-4.74,;-3.49,-5.52,;-3.48,-7.06,;-4.81,-7.84,;-6.15,-7.07,;-6.16,-5.53,;-4.83,-4.76,;-7.47,-7.84,;-8.81,-7.08,;-10.14,-7.85,;-10.14,-9.39,;-8.8,-10.16,;-7.47,-9.39,;-.92,-5.65,;-.92,-7.18,;-2.26,-7.95,;-2.26,-9.49,;-.93,-10.26,;.41,-9.48,;.41,-7.95,;1.74,-7.18,)| Show InChI InChI=1S/C23H20FN3/c1-16(2)22-25-26-23(27(22)21-11-7-6-10-20(21)24)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16H,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 34-41 (2011) Article DOI: 10.1016/j.bmc.2011.11.038 BindingDB Entry DOI: 10.7270/Q2WM1DVF
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2 (Rattus norvegicus)	BDBM50360102 (CHEMBL1928735) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc2cccnc12 |(49.41,-6.17,;48.68,-7.53,;47.14,-7.57,;46.66,-6.11,;45.12,-6.11,;44.65,-7.58,;43.32,-8.34,;41.99,-7.56,;40.65,-8.32,;40.64,-9.86,;41.98,-10.64,;43.31,-9.87,;39.31,-10.62,;37.98,-9.84,;36.64,-10.61,;36.64,-12.15,;37.98,-12.92,;39.31,-12.15,;45.89,-8.48,;45.9,-10.02,;44.56,-10.79,;44.56,-12.33,;45.89,-13.1,;47.24,-12.32,;48.58,-13.08,;49.91,-12.29,;49.89,-10.74,;48.55,-9.99,;47.23,-10.77,)| Show InChI InChI=1S/C25H20N4/c1-2-23-27-28-25(21-15-13-19(14-16-21)18-8-4-3-5-9-18)29(23)22-12-6-10-20-11-7-17-26-24(20)22/h3-17H,2H2,1H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from Wistar rat brain GlyT2 after 10 mins by scintillation counting				Bioorg Med Chem 20: 34-41 (2011) Article DOI: 10.1016/j.bmc.2011.11.038 BindingDB Entry DOI: 10.7270/Q2WM1DVF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM23274 ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439731 (CHEMBL2419437) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc(C#N)c1C |(17.02,-34.76,;15.75,-35.63,;14.36,-34.96,;13.88,-33.5,;12.34,-33.5,;11.87,-34.97,;10.54,-35.73,;9.21,-34.95,;7.88,-35.71,;7.86,-37.25,;9.2,-38.03,;10.53,-37.26,;6.53,-38.01,;5.2,-37.23,;3.86,-37.99,;3.85,-39.53,;5.19,-40.31,;6.52,-39.54,;13.12,-35.87,;13.12,-37.41,;11.8,-38.18,;11.79,-39.73,;13.13,-40.5,;14.47,-39.72,;15.8,-40.49,;17.13,-41.26,;14.46,-38.17,;15.79,-37.4,)| Show InChI InChI=1S/C24H20N4/c1-3-23-26-27-24(28(23)22-11-7-10-21(16-25)17(22)2)20-14-12-19(13-15-20)18-8-5-4-6-9-18/h4-15H,3H2,1-2H3	PDB 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
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (Homo sapiens (Human))	BDBM50439754 (CHEMBL2419440) Show SMILES CCc1nnc(-c2ccc(nc2)-c2ccccc2)n1-c1cccc(C#N)c1C |(17.73,-47.68,;16.46,-48.55,;15.07,-47.89,;14.59,-46.43,;13.05,-46.43,;12.58,-47.9,;11.25,-48.66,;9.92,-47.87,;8.58,-48.63,;8.57,-50.17,;9.91,-50.95,;11.24,-50.19,;7.24,-50.94,;5.91,-50.15,;4.57,-50.92,;4.56,-52.46,;5.9,-53.23,;7.23,-52.47,;13.83,-48.8,;13.83,-50.34,;12.5,-51.11,;12.5,-52.65,;13.84,-53.42,;15.17,-52.65,;16.51,-53.42,;17.84,-54.17,;15.17,-51.1,;16.5,-50.33,)| Show InChI InChI=1S/C23H19N5/c1-3-22-26-27-23(28(22)21-11-7-10-18(14-24)16(21)2)19-12-13-20(25-15-19)17-8-5-4-6-9-17/h4-13,15H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of GlyT1 in human SK-N-MC cells				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439737 (CHEMBL2419431) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc(F)c1C |(33.17,-50.76,;31.9,-51.63,;30.52,-50.96,;30.04,-49.5,;28.5,-49.51,;28.02,-50.97,;26.69,-51.73,;25.37,-50.95,;24.03,-51.71,;24.02,-53.25,;25.35,-54.03,;26.69,-53.26,;22.68,-54.01,;21.35,-53.23,;20.02,-53.99,;20.01,-55.53,;21.34,-56.31,;22.68,-55.54,;29.27,-51.87,;29.28,-53.41,;27.95,-54.18,;27.95,-55.73,;29.28,-56.5,;30.62,-55.73,;31.95,-56.49,;30.61,-54.18,;31.94,-53.4,)| Show InChI InChI=1S/C23H20FN3/c1-3-22-25-26-23(27(22)21-11-7-10-20(24)16(21)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2 (Rattus norvegicus)	BDBM50439737 (CHEMBL2419431) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc(F)c1C |(33.17,-50.76,;31.9,-51.63,;30.52,-50.96,;30.04,-49.5,;28.5,-49.51,;28.02,-50.97,;26.69,-51.73,;25.37,-50.95,;24.03,-51.71,;24.02,-53.25,;25.35,-54.03,;26.69,-53.26,;22.68,-54.01,;21.35,-53.23,;20.02,-53.99,;20.01,-55.53,;21.34,-56.31,;22.68,-55.54,;29.27,-51.87,;29.28,-53.41,;27.95,-54.18,;27.95,-55.73,;29.28,-56.5,;30.62,-55.73,;31.95,-56.49,;30.61,-54.18,;31.94,-53.4,)| Show InChI InChI=1S/C23H20FN3/c1-3-22-25-26-23(27(22)21-11-7-10-20(24)16(21)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2 (Rattus norvegicus)	BDBM50439745 (CHEMBL2419423) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1ccccc1C |(36.18,-5.89,;34.91,-6.76,;33.52,-6.09,;33.04,-4.63,;31.5,-4.63,;31.03,-6.1,;29.7,-6.86,;28.37,-6.08,;27.03,-6.84,;27.02,-8.38,;28.36,-9.16,;29.69,-8.39,;25.69,-9.14,;24.36,-8.36,;23.02,-9.12,;23.01,-10.66,;24.35,-11.44,;25.68,-10.67,;32.28,-7,;32.28,-8.54,;30.95,-9.31,;30.95,-10.85,;32.29,-11.63,;33.62,-10.85,;33.62,-9.3,;34.95,-8.53,)| Show InChI InChI=1S/C23H21N3/c1-3-22-24-25-23(26(22)21-12-8-7-9-17(21)2)20-15-13-19(14-16-20)18-10-5-4-6-11-18/h4-16H,3H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439749 (CHEMBL2417571) Show SMILES CCc1nnc(-c2ccc(cn2)-c2ccccc2)n1-c1ccccc1F |(17.93,-34.77,;16.62,-35.57,;15.27,-34.84,;14.79,-33.37,;13.25,-33.38,;12.77,-34.84,;11.44,-35.6,;10.12,-34.82,;8.78,-35.58,;8.77,-37.12,;10.1,-37.9,;11.44,-37.14,;7.43,-37.88,;6.1,-37.1,;4.76,-37.86,;4.76,-39.41,;6.09,-40.18,;7.43,-39.42,;14.02,-35.75,;14.03,-37.29,;12.7,-38.06,;12.7,-39.6,;14.03,-40.37,;15.37,-39.6,;15.36,-38.05,;16.69,-37.27,)| Show InChI InChI=1S/C21H17FN4/c1-2-20-24-25-21(26(20)19-11-7-6-10-17(19)22)18-13-12-16(14-23-18)15-8-4-3-5-9-15/h3-14H,2H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2 (Rattus norvegicus)	BDBM50439750 (CHEMBL2419441) Show SMILES CCc1nnc(-c2ccc(nc2)-c2ccccc2)n1-c1ccccc1F |(35.66,-25.77,;34.52,-26.8,;33.06,-26.33,;32.58,-24.87,;31.04,-24.87,;30.56,-26.34,;29.23,-27.1,;27.9,-26.32,;26.57,-27.08,;26.56,-28.62,;27.89,-29.4,;29.23,-28.63,;25.22,-29.38,;23.89,-28.6,;22.55,-29.36,;22.55,-30.9,;23.88,-31.68,;25.22,-30.91,;31.81,-27.24,;31.82,-28.78,;30.49,-29.55,;30.49,-31.09,;31.82,-31.86,;33.16,-31.09,;33.15,-29.54,;34.48,-28.77,)| Show InChI InChI=1S/C21H17FN4/c1-2-20-24-25-21(26(20)19-11-7-6-10-17(19)22)16-12-13-18(23-14-16)15-8-4-3-5-9-15/h3-14H,2H2,1H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439755 (CHEMBL2419438) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc(c1C)[N+]([O-])=O |(33.7,-35.11,;32.43,-35.98,;31.05,-35.32,;30.57,-33.85,;29.03,-33.86,;28.55,-35.32,;27.22,-36.08,;25.89,-35.3,;24.56,-36.06,;24.55,-37.6,;25.88,-38.38,;27.22,-37.62,;23.21,-38.36,;21.88,-37.58,;20.54,-38.35,;20.54,-39.89,;21.87,-40.66,;23.21,-39.9,;29.8,-36.23,;29.81,-37.77,;28.48,-38.54,;28.48,-40.08,;29.81,-40.85,;31.15,-40.08,;31.14,-38.53,;32.47,-37.75,;32.48,-40.84,;32.49,-42.38,;33.81,-40.08,)| Show InChI InChI=1S/C23H20N4O2/c1-3-22-24-25-23(26(22)20-10-7-11-21(16(20)2)27(28)29)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50360092 (CHEMBL1928736) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc2ccncc12 |(2.75,-17.23,;2.02,-18.59,;.48,-18.63,;.01,-17.17,;-1.53,-17.17,;-2.01,-18.64,;-3.34,-19.4,;-4.67,-18.62,;-6.01,-19.38,;-6.01,-20.92,;-4.68,-21.7,;-3.34,-20.93,;-7.35,-21.68,;-8.68,-20.9,;-10.01,-21.67,;-10.02,-23.21,;-8.68,-23.98,;-7.35,-23.22,;-.76,-19.54,;-.76,-21.08,;-2.1,-21.85,;-2.1,-23.39,;-.76,-24.16,;.58,-23.38,;1.93,-24.14,;3.26,-23.35,;3.24,-21.8,;1.9,-21.05,;.57,-21.83,)| Show InChI InChI=1S/C25H20N4/c1-2-24-27-28-25(21-13-11-19(12-14-21)18-7-4-3-5-8-18)29(24)23-10-6-9-20-15-16-26-17-22(20)23/h3-17H,2H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 34-41 (2011) Article DOI: 10.1016/j.bmc.2011.11.038 BindingDB Entry DOI: 10.7270/Q2WM1DVF
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50360091 (CHEMBL1928738) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc2ncccc12 |(33.75,-15.3,;33.02,-16.65,;31.48,-16.7,;31,-15.24,;29.46,-15.24,;28.99,-16.7,;27.66,-17.46,;26.32,-16.68,;24.99,-17.44,;24.98,-18.99,;26.32,-19.76,;27.65,-19,;23.65,-19.75,;22.32,-18.97,;20.98,-19.73,;20.97,-21.27,;22.31,-22.05,;23.64,-21.28,;30.23,-17.61,;30.23,-19.14,;28.9,-19.91,;28.9,-21.45,;30.23,-22.22,;31.58,-21.44,;32.92,-22.2,;34.25,-21.42,;34.23,-19.87,;32.89,-19.11,;31.57,-19.9,)| Show InChI InChI=1S/C25H20N4/c1-2-24-27-28-25(20-15-13-19(14-16-20)18-8-4-3-5-9-18)29(24)23-12-6-11-22-21(23)10-7-17-26-22/h3-17H,2H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 34-41 (2011) Article DOI: 10.1016/j.bmc.2011.11.038 BindingDB Entry DOI: 10.7270/Q2WM1DVF
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439751 (CHEMBL2419444) Show SMILES Cc1nnc(-c2ccc(cc2)-c2ccccn2)n1-c1ccccc1F |(16.51,-26.63,;15.04,-26.16,;14.56,-24.69,;13.02,-24.7,;12.55,-26.16,;11.22,-26.92,;9.89,-26.14,;8.55,-26.9,;8.54,-28.44,;9.88,-29.22,;11.21,-28.46,;7.21,-29.2,;5.88,-28.42,;4.54,-29.18,;4.53,-30.73,;5.87,-31.5,;7.2,-30.74,;13.8,-27.07,;13.8,-28.6,;12.47,-29.38,;12.47,-30.92,;13.8,-31.69,;15.14,-30.92,;15.14,-29.37,;16.47,-28.59,)| Show InChI InChI=1S/C20H15FN4/c1-14-23-24-20(25(14)19-8-3-2-6-17(19)21)16-11-9-15(10-12-16)18-7-4-5-13-22-18/h2-13H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	860	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2 (Rattus norvegicus)	BDBM50439749 (CHEMBL2417571) Show SMILES CCc1nnc(-c2ccc(cn2)-c2ccccc2)n1-c1ccccc1F |(17.93,-34.77,;16.62,-35.57,;15.27,-34.84,;14.79,-33.37,;13.25,-33.38,;12.77,-34.84,;11.44,-35.6,;10.12,-34.82,;8.78,-35.58,;8.77,-37.12,;10.1,-37.9,;11.44,-37.14,;7.43,-37.88,;6.1,-37.1,;4.76,-37.86,;4.76,-39.41,;6.09,-40.18,;7.43,-39.42,;14.02,-35.75,;14.03,-37.29,;12.7,-38.06,;12.7,-39.6,;14.03,-40.37,;15.37,-39.6,;15.36,-38.05,;16.69,-37.27,)| Show InChI InChI=1S/C21H17FN4/c1-2-20-24-25-21(26(20)19-11-7-6-10-17(19)22)18-13-12-16(14-23-18)15-8-4-3-5-9-15/h3-14H,2H2,1H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	890	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1 (attus norvegicus (Rat))	BDBM50439744 (CHEMBL2419424) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc(C)c1C |(17.93,-17.5,;16.66,-18.37,;15.27,-17.7,;14.79,-16.24,;13.25,-16.24,;12.77,-17.71,;11.44,-18.47,;10.12,-17.69,;8.78,-18.45,;8.77,-19.99,;10.1,-20.77,;11.44,-20,;7.43,-20.75,;6.1,-19.97,;4.77,-20.73,;4.76,-22.27,;6.09,-23.05,;7.43,-22.28,;14.02,-18.61,;14.03,-20.15,;12.7,-20.92,;12.7,-22.47,;14.03,-23.24,;15.37,-22.47,;16.7,-23.23,;15.36,-20.92,;16.69,-20.14,)| Show InChI InChI=1S/C24H23N3/c1-4-23-25-26-24(27(23)22-12-8-9-17(2)18(22)3)21-15-13-20(14-16-21)19-10-6-5-7-11-19/h5-16H,4H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillati...				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2 (Rattus norvegicus)	BDBM50439744 (CHEMBL2419424) Show SMILES CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc(C)c1C |(17.93,-17.5,;16.66,-18.37,;15.27,-17.7,;14.79,-16.24,;13.25,-16.24,;12.77,-17.71,;11.44,-18.47,;10.12,-17.69,;8.78,-18.45,;8.77,-19.99,;10.1,-20.77,;11.44,-20,;7.43,-20.75,;6.1,-19.97,;4.77,-20.73,;4.76,-22.27,;6.09,-23.05,;7.43,-22.28,;14.02,-18.61,;14.03,-20.15,;12.7,-20.92,;12.7,-22.47,;14.03,-23.24,;15.37,-22.47,;16.7,-23.23,;15.36,-20.92,;16.69,-20.14,)| Show InChI InChI=1S/C24H23N3/c1-4-23-25-26-24(27(23)22-12-8-9-17(2)18(22)3)21-15-13-20(14-16-21)19-10-6-5-7-11-19/h5-16H,4H2,1-3H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis				J Med Chem 56: 5744-56 (2014) Article DOI: 10.1021/jm400383w BindingDB Entry DOI: 10.7270/Q2D79CVX
					More data for this Ligand-Target Pair

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