Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50014958   

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
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581525 (CHEMBL5088000) Show SMILES C[C@@H](Nc1ccn2ncc(-c3cnn(CCO)c3)c2n1)c1cc(F)ccc1OCC(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581523 (CHEMBL5092943) Show SMILES Cn1cc(cn1)-c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1OCC(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581522 (CHEMBL5075273) Show SMILES Cn1cc(cn1)-c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581522 (CHEMBL5075273) Show SMILES Cn1cc(cn1)-c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581525 (CHEMBL5088000) Show SMILES C[C@@H](Nc1ccn2ncc(-c3cnn(CCO)c3)c2n1)c1cc(F)ccc1OCC(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581524 (CHEMBL5078405) Show SMILES C[C@@H](Nc1ccn2ncc(-c3cnn(C)c3)c2n1)c1cc(F)ccc1OCC(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581525 (CHEMBL5088000) Show SMILES C[C@@H](Nc1ccn2ncc(-c3cnn(CCO)c3)c2n1)c1cc(F)ccc1OCC(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581523 (CHEMBL5092943) Show SMILES Cn1cc(cn1)-c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1OCC(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581524 (CHEMBL5078405) Show SMILES C[C@@H](Nc1ccn2ncc(-c3cnn(C)c3)c2n1)c1cc(F)ccc1OCC(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581524 (CHEMBL5078405) Show SMILES C[C@@H](Nc1ccn2ncc(-c3cnn(C)c3)c2n1)c1cc(F)ccc1OCC(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM136597 (US10005783, 14 | US10047097, 14 | US10774085, Exam...) Show SMILES O[C@H]1CCN(C1)C(=O)Nc1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r| Show InChI InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM374727 ((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...) Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r| Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair				3D Structure (crystal)
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM374727 ((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...) Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r| Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair				3D Structure (crystal)
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM374727 ((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...) Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r| Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	6.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair				3D Structure (crystal)
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50507492 (Loxo-195 | Selitrectinib | US10966985, Compound 33...) Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2 Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581522 (CHEMBL5075273) Show SMILES Cn1cc(cn1)-c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50507492 (Loxo-195 | Selitrectinib | US10966985, Compound 33...) Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2 Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50507492 (Loxo-195 | Selitrectinib | US10966985, Compound 33...) Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2 Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM50581523 (CHEMBL5092943) Show SMILES Cn1cc(cn1)-c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1OCC(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM136597 (US10005783, 14 | US10047097, 14 | US10774085, Exam...) Show SMILES O[C@H]1CCN(C1)C(=O)Nc1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r| Show InChI InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM136597 (US10005783, 14 | US10047097, 14 | US10774085, Exam...) Show SMILES O[C@H]1CCN(C1)C(=O)Nc1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r| Show InChI InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	109	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 4...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50581525 (CHEMBL5088000) Show SMILES C[C@@H](Nc1ccn2ncc(-c3cnn(CCO)c3)c2n1)c1cc(F)ccc1OCC(F)F |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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hERG				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01539 BindingDB Entry DOI: 10.7270/Q2348Q87
					More data for this Ligand-Target Pair