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BDBM50280450 18-hydroxy-3-methoxy-2-methyl-4-methylamino-(2R,3S,4S,6S)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-16-one::CHEMBL574737::UCN-01::UCN-02

SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13

InChI Key: InChIKey=PBCZSGKMGDDXIJ-KRUBCLEUSA-N

Data: 7 IC50

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 = 50280450   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50280450
PNG
(18-hydroxy-3-methoxy-2-methyl-4-methylamino-(2R,3S...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)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
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CHK1


Bioorg Med Chem Lett 20: 5133-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.015
BindingDB Entry DOI: 10.7270/Q2FF3SJZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50280450
PNG
(18-hydroxy-3-methoxy-2-methyl-4-methylamino-(2R,3S...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)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
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n/an/a 5.60n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1


Bioorg Med Chem 18: 7878-89 (2010)


Article DOI: 10.1016/j.bmc.2010.09.042
BindingDB Entry DOI: 10.7270/Q2XS5VM7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50280450
PNG
(18-hydroxy-3-methoxy-2-methyl-4-methylamino-(2R,3S...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)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
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CHK2


Bioorg Med Chem Lett 20: 5133-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.015
BindingDB Entry DOI: 10.7270/Q2FF3SJZ
More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50280450
PNG
(18-hydroxy-3-methoxy-2-methyl-4-methylamino-(2R,3S...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)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
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CHEMBL
PC cid
PC sid
UniChem
n/an/a 62n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50280450
PNG
(18-hydroxy-3-methoxy-2-methyl-4-methylamino-(2R,3S...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)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
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PC cid
PC sid
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n/an/a 4.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit gamma


(Homo sapiens (Human))
BDBM50280450
PNG
(18-hydroxy-3-methoxy-2-methyl-4-methylamino-(2R,3S...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)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
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TBA



Citation and Details
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit gamma


(Homo sapiens (Human))
BDBM50280450
PNG
(18-hydroxy-3-methoxy-2-methyl-4-methylamino-(2R,3S...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)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
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Citation and Details
More data for this
Ligand-Target Pair