BDBM17140 (15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5-dione::SB 218078::SB-218078::SB218078

SMILES: O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13

InChI Key: InChIKey=OTPNDVKVEAIXTI-UHFFFAOYSA-N

Data: 4 KI

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 4 hits for monomerid = 17140   

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-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM17140 ((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...) Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	5.60	-11.1	n/a	n/a	n/a	n/a	n/a	7.4	22
GlaxoSmithKline					Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM17140 ((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...) Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	15	-11.1	n/a	n/a	n/a	n/a	n/a	7.4	37
GlaxoSmithKline					Assay Description In vitro Chk1 enzymatic assay using purified enzyme, was incubated with substrate, and test compounds in the presence of 10 uM ATP/ [gamma-32P] ATP. ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 4 (CDK4) (Homo sapiens (Human))	BDBM17140 ((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...) Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	16	-10.8	n/a	n/a	n/a	n/a	n/a	7.5	30
GlaxoSmithKline					Assay Description CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM17140 ((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...) Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	23	-10.3	n/a	n/a	n/a	n/a	n/a	7.4	22
GlaxoSmithKline					Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair