Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'TGF-beta receptor type-1' and Ligand = 'BDBM282825'   

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
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of TGFBR1 in human whole blood assessed as apparent inhibition constant by measuring reduction in TGFbeta-induced SMAD phosphorylation				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
TGF-beta receptor type-1 (Mus musculus)	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of TGFBR1 in mouse whole blood assessed as apparent inhibition constant by measuring reduction in TGFbeta-induced SMAD phosphorylation				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	7.4	25
Rigel Pharmaceuticals, Inc.; Bristol-Myers Squibb Company US Patent					Assay Description Assays for the compounds reported below were conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGF-βR1 T204D or...				US Patent US9884868 (2018) BindingDB Entry DOI: 10.7270/Q20P122M
					More data for this Ligand-Target Pair				3D Structure (crystal)
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Assays for the compounds reported below were conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGF-βR1 T204D or...				Citation and Details BindingDB Entry DOI: 10.7270/Q2RJ4NP9
					More data for this Ligand-Target Pair				3D Structure (crystal)
TGF-beta receptor type-1 (Mus musculus)	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of TGFbetaR1 in TGFbeta-stimulated mouse NIH3T3 cells assessed as reduction in SMAD3 phosphorylation				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of TGFbetaR1 in TGFbeta-stimulated human T cells assessed as reduction in SMAD3 phosphorylation preincubated for 1 hr followed by TGFbeta-...				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of TGFBR1 in TGFbeta-stimulated human NHLF cells assessed as reduction in SMAD2 nuclear translocation				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of TGFbetaR1 in anti-CD3/anti-CD28/IL-2/TGFbeta -stimulated human Treg cells assessed as downregulation of FOXP3 expression incubated for ...				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of TGFbetaR1 in TGFbeta-stimulated mink Mv1Lu cells assessed as reduction in SMAD nuclear translocation preincubated for 1 hr followed by ...				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair				3D Structure (crystal)