BDBM50527917 CHEMBL4588587

SMILES: C[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(NC(=O)C2CC2)ncc1C

InChI Key: InChIKey=IMKONRLYDLGQAV-MRXNPFEDSA-N

Data: 2 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 2 hits for monomerid = 50527917   

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 JAK2 (Homo sapiens (Human))	BDBM50527917 (CHEMBL4588587) Show SMILES C[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(NC(=O)C2CC2)ncc1C |r| Show InChI InChI=1S/C25H31N7O2/c1-15-13-27-25(30-24(34)17-7-8-17)29-21(15)19-14-26-22-18(19)5-4-6-20(22)28-23(33)16(2)32-11-9-31(3)10-12-32/h4-6,13-14,16-17,26H,7-12H2,1-3H3,(H,28,33)(H,27,29,30,34)/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 pep...				J Med Chem 63: 4517-4527 (2020) Article DOI: 10.1021/acs.jmedchem.9b01392
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50527917 (CHEMBL4588587) Show SMILES C[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(NC(=O)C2CC2)ncc1C |r| Show InChI InChI=1S/C25H31N7O2/c1-15-13-27-25(30-24(34)17-7-8-17)29-21(15)19-14-26-22-18(19)5-4-6-20(22)28-23(33)16(2)32-11-9-31(3)10-12-32/h4-6,13-14,16-17,26H,7-12H2,1-3H3,(H,28,33)(H,27,29,30,34)/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH...				J Med Chem 63: 4517-4527 (2020) Article DOI: 10.1021/acs.jmedchem.9b01392
					More data for this Ligand-Target Pair				3D Structure (crystal)