BindingDB logo
myBDB logout

BDBM256836 BDBM50427349::US9492453, 15

SMILES: NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1

InChI Key: InChIKey=JDUBGYFRJFOXQC-AGDOHHJYNA-N

Data: 14 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 14 hits for monomerid = 256836   
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
AKT/p21CIP1


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.20n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
This assay detects inhibitors of AKT1 (PKBα) kinase activity using Caliper LabChip LC3000. The Caliper off-chip incubation mobility shift assay...


Citation and Details
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 93n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
This assay detects inhibitors of AKT1 (PKBα) kinase activity using Caliper LabChip LC3000. The Caliper off-chip incubation mobility shift assay...


Citation and Details
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 34n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...


J Med Chem 56: 2059-73 (2013)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...


J Med Chem 56: 2059-73 (2013)

More data for this
Ligand-Target Pair
Rho-associated protein kinase


(Homo sapiens (Human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 56n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift as...


J Med Chem 56: 2059-73 (2013)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by ionworks assay


J Med Chem 56: 2059-73 (2013)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...


J Med Chem 56: 2059-73 (2013)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...


J Med Chem 56: 2059-73 (2013)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...


J Med Chem 56: 2059-73 (2013)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...


J Med Chem 56: 2059-73 (2013)

More data for this
Ligand-Target Pair
Rho-associated protein kinase


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 470n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) using FITC-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay


J Med Chem 56: 2059-73 (2013)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by ionworks assay


J Med Chem 56: 2059-73 (2013)

More data for this
Ligand-Target Pair
Rho-associated protein kinase


(Homo sapiens (Human))
BDBM256836
PNG
(BDBM50427349 | US9492453, 15)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@H](CCO)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 112n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift as...


J Med Chem 56: 2059-73 (2013)

More data for this
Ligand-Target Pair