BDBM50400564 CHEMBL2206242

SMILES: CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12

InChI Key: InChIKey=DPTXJOUVBMUSGY-CYBMUJFWSA-N

Data: 7 EC50

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 7 hits for monomerid = 50400564   

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
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3 (Homo sapiens (Human))	BDBM50400564 (CHEMBL2206242) Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12 |r| Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.06E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human Cdk1/cyclin B activity				ACS Med Chem Lett 3: 985-990 (2012) Article DOI: 10.1021/ml3002083 BindingDB Entry DOI: 10.7270/Q2BC40P0
					More data for this Ligand-Target Pair
Voltage-gated calcium channel (Homo sapiens (Human))	BDBM50400564 (CHEMBL2206242) Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12 |r| Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.80E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at P/Q-type Cav2.1 expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method				ACS Med Chem Lett 3: 985-990 (2012) Article DOI: 10.1021/ml3002083 BindingDB Entry DOI: 10.7270/Q2BC40P0
					More data for this Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2 (Homo sapiens (Human))	BDBM50400564 (CHEMBL2206242) Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12 |r| Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.21E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method				ACS Med Chem Lett 3: 985-990 (2012) Article DOI: 10.1021/ml3002083 BindingDB Entry DOI: 10.7270/Q2BC40P0
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50400564 (CHEMBL2206242) Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12 |r| Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human MAPK1				ACS Med Chem Lett 3: 985-990 (2012) Article DOI: 10.1021/ml3002083 BindingDB Entry DOI: 10.7270/Q2BC40P0
					More data for this Ligand-Target Pair
Voltage-gated calcium channel (Homo sapiens (Human))	BDBM50400564 (CHEMBL2206242) Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12 |r| Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at L-type Cav1.3 expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method				ACS Med Chem Lett 3: 985-990 (2012) Article DOI: 10.1021/ml3002083 BindingDB Entry DOI: 10.7270/Q2BC40P0
					More data for this Ligand-Target Pair
Myosin light chain kinase, smooth muscle (Homo sapiens (Human))	BDBM50400564 (CHEMBL2206242) Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12 |r| Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human MLCK				ACS Med Chem Lett 3: 985-990 (2012) Article DOI: 10.1021/ml3002083 BindingDB Entry DOI: 10.7270/Q2BC40P0
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5) (Homo sapiens (Human))	BDBM50400564 (CHEMBL2206242) Show SMILES CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc12 |r| Show InChI InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.03E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human Cdk5/p35 activity				ACS Med Chem Lett 3: 985-990 (2012) Article DOI: 10.1021/ml3002083 BindingDB Entry DOI: 10.7270/Q2BC40P0
					More data for this Ligand-Target Pair