new BindingDB logo
myBDB logout

BDBM50184767 CHEMBL3824089

SMILES: COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12

InChI Key: InChIKey=GMPQGWXPDRNCBL-UHFFFAOYSA-N

Data: 1 KI  8 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 9 hits for monomerid = 50184767   
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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.800n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Competitive inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as su...


J Med Chem 59: 4697-710 (2016)


BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human mTOR using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP


J Med Chem 59: 4697-710 (2016)


BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRalpha using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP


J Med Chem 59: 4697-710 (2016)


BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 479n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP


J Med Chem 59: 4697-710 (2016)


BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human RET using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP


J Med Chem 59: 4697-710 (2016)


BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a<0.5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate meas...


J Med Chem 59: 4697-710 (2016)


BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a<0.5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human YES using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P] ATP


J Med Chem 59: 4697-710 (2016)


BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human KIT using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP


J Med Chem 59: 4697-710 (2016)


BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.10n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP


J Med Chem 59: 4697-710 (2016)


BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair