BDBM50392014 CHEMBL2152405

SMILES: CC(C)N1CCC[C@H]1C(=O)N1CCC(CC1)n1cnc2cnc3[nH]ccc3c12

InChI Key: InChIKey=XDHQVHVOFHWRNB-SFHVURJKSA-N

Data: 1 KI  1 EC50

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 2 hits for monomerid = 50392014   

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 JAK1 (Homo sapiens (Human))	BDBM50392014 (CHEMBL2152405) Show SMILES CC(C)N1CCC[C@H]1C(=O)N1CCC(CC1)n1cnc2cnc3[nH]ccc3c12 |r| Show InChI InChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Inhibition of JAK1				J Med Chem 55: 5901-21 (2012) Article DOI: 10.1021/jm300438j BindingDB Entry DOI: 10.7270/Q2DV1KZX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50392014 (CHEMBL2152405) Show SMILES CC(C)N1CCC[C@H]1C(=O)N1CCC(CC1)n1cnc2cnc3[nH]ccc3c12 |r| Show InChI InChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	>8.80E+3	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation				J Med Chem 55: 5901-21 (2012) Article DOI: 10.1021/jm300438j BindingDB Entry DOI: 10.7270/Q2DV1KZX
					More data for this Ligand-Target Pair				3D Structure (crystal)