BDBM50212258 GS-4997::SELONSERTIB::Selonsertib

SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1

InChI Key: InChIKey=YIDDLAAKOYYGJG-UHFFFAOYSA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50212258   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50212258 (GS-4997 | SELONSERTIB | Selonsertib) Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...				ACS Med Chem Lett 8: 316-320 (2017) Article DOI: 10.1021/acsmedchemlett.6b00481 BindingDB Entry DOI: 10.7270/Q2BC41QV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50212258 (GS-4997 | SELONSERTIB | Selonsertib) Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of ASK1 (unknown origin) using biotin-MBP as substrate after 20 mins by TR-FRET assay				Bioorg Med Chem Lett 27: 1709-1713 (2017) Article DOI: 10.1016/j.bmcl.2017.02.079 BindingDB Entry DOI: 10.7270/Q2J38VV6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50212258 (GS-4997 | SELONSERTIB | Selonsertib) Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ASK1 (unknown origin)				Citation and Details Article DOI: 10.1016/j.bmcl.2017.12.026 BindingDB Entry DOI: 10.7270/Q20K2C51
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50212258 (GS-4997 | SELONSERTIB | Selonsertib) Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr				J Med Chem 62: 10740-10756 (2019) Article DOI: 10.1021/acs.jmedchem.9b01206
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50212258 (GS-4997 | SELONSERTIB | Selonsertib) Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-...				J Med Chem 62: 10740-10756 (2019) Article DOI: 10.1021/acs.jmedchem.9b01206
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50212258 (GS-4997 | SELONSERTIB | Selonsertib) Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50212258 (GS-4997 | SELONSERTIB | Selonsertib) Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay				ACS Med Chem Lett 11: 485-490 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 6 (Homo sapiens (Human))	BDBM50212258 (GS-4997 | SELONSERTIB | Selonsertib) Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	6.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50212258 (GS-4997 | SELONSERTIB | Selonsertib) Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50212258 (GS-4997 | SELONSERTIB | Selonsertib) Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50212258 (GS-4997 | SELONSERTIB | Selonsertib) Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-b...				ACS Med Chem Lett 11: 485-490 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)