null

SMILES: CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C

InChI Key:

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 = 50571039   

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
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50571039 (CHEMBL4877846) Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB 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 BTK (unknown origin)				Citation and Details Article DOI: 10.1016/j.bmc.2021.116163 BindingDB Entry DOI: 10.7270/Q2K35ZF7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50571039 (CHEMBL4877846) Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BTK in human whole blood				Citation and Details Article DOI: 10.1016/j.bmc.2021.116163 BindingDB Entry DOI: 10.7270/Q2K35ZF7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50571039 (CHEMBL4877846) Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BTK in human PBMC				Citation and Details Article DOI: 10.1016/j.bmc.2021.116163 BindingDB Entry DOI: 10.7270/Q2K35ZF7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50571039 (CHEMBL4877846) Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2C9 (unknown origin)				Citation and Details Article DOI: 10.1016/j.bmc.2021.116163 BindingDB Entry DOI: 10.7270/Q2K35ZF7
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens)	BDBM50571039 (CHEMBL4877846) Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2C19 (unknown origin)				Citation and Details Article DOI: 10.1016/j.bmc.2021.116163 BindingDB Entry DOI: 10.7270/Q2K35ZF7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase (Rattus norvegicus)	BDBM50571039 (CHEMBL4877846) Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BTK in rat whole blood				Citation and Details Article DOI: 10.1016/j.bmc.2021.116163 BindingDB Entry DOI: 10.7270/Q2K35ZF7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Fgr (Homo sapiens (Human))	BDBM50571039 (CHEMBL4877846) Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human FGR				Citation and Details Article DOI: 10.1016/j.bmc.2021.116163 BindingDB Entry DOI: 10.7270/Q2K35ZF7
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src (Homo sapiens (Human))	BDBM50571039 (CHEMBL4877846) Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human SRC				Citation and Details Article DOI: 10.1016/j.bmc.2021.116163 BindingDB Entry DOI: 10.7270/Q2K35ZF7
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens)	BDBM50571039 (CHEMBL4877846) Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human Aurora-A				Citation and Details Article DOI: 10.1016/j.bmc.2021.116163 BindingDB Entry DOI: 10.7270/Q2K35ZF7
					More data for this Ligand-Target Pair
Misshapen-like kinase 1 (Homo sapiens (Human))	BDBM50571039 (CHEMBL4877846) Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human MINK1				Citation and Details Article DOI: 10.1016/j.bmc.2021.116163 BindingDB Entry DOI: 10.7270/Q2K35ZF7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50571039 (CHEMBL4877846) Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human BTK				Citation and Details Article DOI: 10.1016/j.bmc.2021.116163 BindingDB Entry DOI: 10.7270/Q2K35ZF7
					More data for this Ligand-Target Pair				3D Structure (crystal)