BDBM17054 (2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one::(5S,6R,7R,9R,16R)-16-hydroxy-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one::7-Hydroxystaurosporine::UCN-01

SMILES: [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13

InChI Key: InChIKey=PBCZSGKMGDDXIJ-HQCWYSJUSA-N

Data: 4 KI  3 IC50

PDB links: 4 PDB IDs match 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 7 hits for monomerid = 17054   

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
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM17054 ((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...) Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5.60	-11.7	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 2 (CDK2) (Homo sapiens (Human))	BDBM17054 ((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...) Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	30	-10.2	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 (crystal)
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM17054 ((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...) Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	95	-9.48	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 (crystal)
Cyclin-Dependent Kinase 4 (CDK4) (Homo sapiens (Human))	BDBM17054 ((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...) Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.60E+3	-7.55	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
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM17054 ((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...) Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	9.90	n/a	n/a	n/a	n/a	n/a	n/a
Cairo University Curated by ChEMBL					Assay Description Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay				Eur J Med Chem 92: 459-70 (2015) Article DOI: 10.1016/j.ejmech.2015.01.019 BindingDB Entry DOI: 10.7270/Q2QV3P5D
					More data for this Ligand-Target Pair				3D Structure (crystal)
3-phosphoinositide-dependent protein kinase 1 (aa 51-359) (Homo sapiens (Human))	BDBM17054 ((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...) Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1	PDB GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	30
University of Dundee					Assay Description In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...				Biochem J 375: 255-62 (2003) Article DOI: 10.1042/BJ20031119 BindingDB Entry DOI: 10.7270/Q2X928JB
					More data for this Ligand-Target Pair				3D Structure (crystal)
3-phosphoinositide-dependent protein kinase 1 (aa 51-359) (Homo sapiens (Human))	BDBM17054 ((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...) Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1	PDB GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	30
University of Dundee					Assay Description In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...				Structure 12: 215-26 (2004) Article DOI: 10.1016/j.str.2004.01.005 BindingDB Entry DOI: 10.7270/Q2SJ1HV2
					More data for this Ligand-Target Pair				3D Structure (crystal)