BDBM50113342 CHEMBL518383

SMILES: Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1

InChI Key: InChIKey=BDRDBXXWQDFXEC-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 3 PDB IDs match 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 = 50113342   

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
CDK2/Cyclin A/Cyclin A1 (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem	PDB PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay				Bioorg Med Chem Lett 25: 3420-35 (2015) BindingDB Entry DOI: 10.7270/Q2736SQ1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem	DrugBank PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP inc...				J Med Chem 61: 7700-7709 (2018) Article DOI: 10.1021/acs.jmedchem.8b00669 BindingDB Entry DOI: 10.7270/Q2GX4F3H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem	PDB PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
The First Affiliated Hospital of Zhengzhou University Curated by ChEMBL					Assay Description Inhibition of full length GST-tagged human CDK1/cyclin B				Eur J Med Chem 164: 615-639 (2019)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem	DrugBank PDB PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
The First Affiliated Hospital of Zhengzhou University Curated by ChEMBL					Assay Description Inhibition of full length GST-tagged human CDK2/Cyclin A				Eur J Med Chem 164: 615-639 (2019)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem	PDB	n/a	n/a	14	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)
Cyclin-Dependent Kinase 7 (CDK7) (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem		n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem	PDB	n/a	n/a	2.95E+4	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)
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem	DrugBank PDB	n/a	n/a	9.52E+3	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)
Cyclin-Dependent Kinase 4 (CDK4) (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem		n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
CDK6/CycD3 (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem		n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM50113342 (CHEMBL518383) Show SMILES Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem	DrugBank PDB	n/a	n/a	6	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)