Compile Data Set for Download or QSAR

Found 14 hits with Last Name = 'keil' 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
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50085072 (1-{2-[(3-Fluoro-phenyl)-(4-fluoro-phenyl)-methoxy]...) Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1cccc(F)c1 Show InChI InChI=1S/C28H32F2N2O/c29-26-13-11-24(12-14-26)28(25-9-4-10-27(30)22-25)33-21-20-32-18-16-31(17-19-32)15-5-8-23-6-2-1-3-7-23/h1-4,6-7,9-14,22,28H,5,8,15-21H2	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Competitive binding versus [N-methyl-3H]-WIN 35,428 in murine kidney cells transfected with human dopamine transporter				J Med Chem 43: 639-48 (2000) BindingDB Entry DOI: 10.7270/Q27S7N07
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50085071 (3-(4-Iodo-phenyl)-6-methyl-6-aza-bicyclo[3.2.2]non...) Show SMILES COC(=O)C1C2CCC(CN2C)C[C@@H]1c1ccc(I)cc1 |TLB:11:10:4.13.12:6.7,THB:2:4:10.9:6.7,14:13:10.9:6.7| Show InChI InChI=1S/C17H22INO2/c1-19-10-11-3-8-15(19)16(17(20)21-2)14(9-11)12-4-6-13(18)7-5-12/h4-7,11,14-16H,3,8-10H2,1-2H3/t11?,14-,15?,16?/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description In vitro affinity determined using [3H]-WIN- 35428 in murine kidney cells transfected with human dopamine transporter (DAT)				J Med Chem 43: 639-48 (2000) BindingDB Entry DOI: 10.7270/Q27S7N07
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50085071 (3-(4-Iodo-phenyl)-6-methyl-6-aza-bicyclo[3.2.2]non...) Show SMILES COC(=O)C1C2CCC(CN2C)C[C@@H]1c1ccc(I)cc1 |TLB:11:10:4.13.12:6.7,THB:2:4:10.9:6.7,14:13:10.9:6.7| Show InChI InChI=1S/C17H22INO2/c1-19-10-11-3-8-15(19)16(17(20)21-2)14(9-11)12-4-6-13(18)7-5-12/h4-7,11,14-16H,3,8-10H2,1-2H3/t11?,14-,15?,16?/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description In vitro affinity determined using [3H]-citalopram in murine kidney cells transfected with human serotonin transporter (SERT)				J Med Chem 43: 639-48 (2000) BindingDB Entry DOI: 10.7270/Q27S7N07
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50085069 (3-(4-Chloro-phenyl)-6-methyl-6-aza-bicyclo[3.2.2]n...) Show SMILES CC(C)OC(=O)C1C2CCC(CN2C)C[C@@H]1c1ccc(Cl)cc1 |TLB:13:12:6.15.14:8.9,THB:4:6:12.11:8.9,16:15:12.11:8.9| Show InChI InChI=1S/C19H26ClNO2/c1-12(2)23-19(22)18-16(14-5-7-15(20)8-6-14)10-13-4-9-17(18)21(3)11-13/h5-8,12-13,16-18H,4,9-11H2,1-3H3/t13?,16-,17?,18?/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition constant against [N-methyl-3H]-WIN 35428 in murine kidney cells transfected with human dopamine transporter.				J Med Chem 43: 639-48 (2000) BindingDB Entry DOI: 10.7270/Q27S7N07
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM85616 (MOLI000038 | [18F]FECNT) Show SMILES [H]C12CCC([H])(C(C(C1)c1ccc(Cl)cc1)C(=O)OC)N2CCF |TLB:16:6:20:3.2| Show InChI InChI=1S/C17H21ClFNO2/c1-22-17(21)16-14(11-2-4-12(18)5-3-11)10-13-6-7-15(16)20(13)9-8-19/h2-5,13-16H,6-10H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	1.53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by PDSP Ki Database									Nucl Med Biol 27: 1-12 (2000) Article DOI: 10.1016/s0969-8051(99)00080-3 BindingDB Entry DOI: 10.7270/Q2N29VG7
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50028091 ((1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan...) Show SMILES COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	3.08	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition constant against [3H]-citalopram in murine kidney cells transfected with human dopamine transporter				J Med Chem 43: 639-48 (2000) BindingDB Entry DOI: 10.7270/Q27S7N07
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM85616 (MOLI000038 | [18F]FECNT) Show SMILES [H]C12CCC([H])(C(C(C1)c1ccc(Cl)cc1)C(=O)OC)N2CCF |TLB:16:6:20:3.2| Show InChI InChI=1S/C17H21ClFNO2/c1-22-17(21)16-14(11-2-4-12(18)5-3-11)10-13-6-7-15(16)20(13)9-8-19/h2-5,13-16H,6-10H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by PDSP Ki Database									Nucl Med Biol 27: 1-12 (2000) Article DOI: 10.1016/s0969-8051(99)00080-3 BindingDB Entry DOI: 10.7270/Q2N29VG7
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50085069 (3-(4-Chloro-phenyl)-6-methyl-6-aza-bicyclo[3.2.2]n...) Show SMILES CC(C)OC(=O)C1C2CCC(CN2C)C[C@@H]1c1ccc(Cl)cc1 |TLB:13:12:6.15.14:8.9,THB:4:6:12.11:8.9,16:15:12.11:8.9| Show InChI InChI=1S/C19H26ClNO2/c1-12(2)23-19(22)18-16(14-5-7-15(20)8-6-14)10-13-4-9-17(18)21(3)11-13/h5-8,12-13,16-18H,4,9-11H2,1-3H3/t13?,16-,17?,18?/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	427	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition constant against [3H]-citalopram in murine kidney cells transfected with human serotonin transporter.				J Med Chem 43: 639-48 (2000) BindingDB Entry DOI: 10.7270/Q27S7N07
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50409556 (CHEMBL2068430) Show SMILES Oc1ccc([C@H]2N[Pt](I)(I)N[C@H]2c2c(Cl)cc(O)cc2Cl)c(Cl)c1 Show InChI InChI=1S/C14H11Cl3N2O2.2HI.Pt/c15-9-3-6(20)1-2-8(9)13(18)14(19)12-10(16)4-7(21)5-11(12)17;;;/h1-5,13-14,18-21H;2*1H;/q-2;;;+4/p-2/t13-,14+;;;/m1.../s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	120	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Agonist activity in transcriptional activation assay in MCF-7-2a cells compared to estradiol E2				J Med Chem 45: 3356-65 (2002) BindingDB Entry DOI: 10.7270/Q29W0GP4
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50409553 (CHEMBL112355) Show SMILES Oc1ccc([C@H]2NC=N[C@H]2c2ccc(O)cc2I)c(I)c1 |c:7| Show InChI InChI=1S/C15H12I2N2O2/c16-12-5-8(20)1-3-10(12)14-15(19-7-18-14)11-4-2-9(21)6-13(11)17/h1-7,14-15,20-21H,(H,18,19)/t14-,15+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Agonist activity in transcriptional activation assay in MCF-7-2a cells compared to estradiol E2				J Med Chem 45: 3356-65 (2002) BindingDB Entry DOI: 10.7270/Q29W0GP4
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50409554 (CHEMBL115729) Show SMILES Oc1ccc([C@@H]2N=CN[C@@H]2c2c(Cl)cc(O)cc2Cl)c(F)c1 |c:6| Show InChI InChI=1S/C15H11Cl2FN2O2/c16-10-3-8(22)4-11(17)13(10)15-14(19-6-20-15)9-2-1-7(21)5-12(9)18/h1-6,14-15,21-22H,(H,19,20)/t14-,15+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	620	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Agonist activity in transcriptional activation assay in MCF-7-2a cells compared to estradiol E2				J Med Chem 45: 3356-65 (2002) BindingDB Entry DOI: 10.7270/Q29W0GP4
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50116387 (2-Chloro-4-[5-(2-chloro-4-hydroxy-phenyl)-4,5-dihy...) Show SMILES Oc1ccc([C@H]2NC=N[C@H]2c2ccc(O)cc2Cl)c(Cl)c1 |r,c:7| Show InChI InChI=1S/C15H12Cl2N2O2/c16-12-5-8(20)1-3-10(12)14-15(19-7-18-14)11-4-2-9(21)6-13(11)17/h1-7,14-15,20-21H,(H,18,19)/t14-,15+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	380	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Agonist activity in transcriptional activation assay in MCF-7-2a cells compared to estradiol E2				J Med Chem 45: 3356-65 (2002) BindingDB Entry DOI: 10.7270/Q29W0GP4
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50409555 (CHEMBL323919) Show SMILES Oc1ccc([C@@H]2N=CN[C@@H]2c2c(Cl)cc(O)cc2Cl)c(Cl)c1 |c:6| Show InChI InChI=1S/C15H11Cl3N2O2/c16-10-3-7(21)1-2-9(10)14-15(20-6-19-14)13-11(17)4-8(22)5-12(13)18/h1-6,14-15,21-22H,(H,19,20)/t14-,15+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	65	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Agonist activity in transcriptional activation assay in MCF-7-2a cells compared to estradiol E2				J Med Chem 45: 3356-65 (2002) BindingDB Entry DOI: 10.7270/Q29W0GP4
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	n/a	n/a	0.490	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Agonist activity in transcriptional activation assay in MCF-7-2a cells compared to estradiol E2				J Med Chem 45: 3356-65 (2002) BindingDB Entry DOI: 10.7270/Q29W0GP4
					More data for this Ligand-Target Pair				3D Structure (crystal)