BindingDB logo
myBDB logout

null

SMILES: CC(C)(CO)Oc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1Cl

InChI Key: InChIKey=BIIHMOIGGYMJEQ-UHFFFAOYSA-N

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 = 397278   
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM397278
PNG
(US10596172, Compound I-336 | US10828300, Compound ...)
Show SMILES CC(C)(CO)Oc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1Cl
Show InChI InChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 550n/an/an/an/an/an/a



BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...


Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM397278
PNG
(US10596172, Compound I-336 | US10828300, Compound ...)
Show SMILES CC(C)(CO)Oc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1Cl
Show InChI InChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 550n/an/an/an/an/an/a



BioCryst Pharmaceuticals



Assay Description
EGFR (WT) and EGFR (T790M/L858R): The Omnia Assay Protocol for potency assessment against EGFR is performed as described in Example 251 above except ...


Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM397278
PNG
(US10596172, Compound I-336 | US10828300, Compound ...)
Show SMILES CC(C)(CO)Oc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1Cl
Show InChI InChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<10n/an/an/an/an/an/a



Celgene CAR LLC

US Patent


Assay Description
Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and ap...


US Patent US10596172 (2020)


BindingDB Entry DOI: 10.7270/Q2VM4G9X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM397278
PNG
(US10596172, Compound I-336 | US10828300, Compound ...)
Show SMILES CC(C)(CO)Oc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1Cl
Show InChI InChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 550n/an/an/an/an/an/a



Celgene CAR LLC

US Patent


Assay Description
Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and ap...


US Patent US10596172 (2020)


BindingDB Entry DOI: 10.7270/Q2VM4G9X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM397278
PNG
(US10596172, Compound I-336 | US10828300, Compound ...)
Show SMILES CC(C)(CO)Oc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1Cl
Show InChI InChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and ap...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FHZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM397278
PNG
(US10596172, Compound I-336 | US10828300, Compound ...)
Show SMILES CC(C)(CO)Oc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1Cl
Show InChI InChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<10n/an/an/an/an/an/a



Celgene CAR LLC

US Patent


Assay Description
Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and ap...


US Patent US10828300 (2020)


BindingDB Entry DOI: 10.7270/Q2JS9THK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM397278
PNG
(US10596172, Compound I-336 | US10828300, Compound ...)
Show SMILES CC(C)(CO)Oc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1Cl
Show InChI InChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a


TBA

Assay Description
Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and ap...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FHZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM397278
PNG
(US10596172, Compound I-336 | US10828300, Compound ...)
Show SMILES CC(C)(CO)Oc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1Cl
Show InChI InChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and ap...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FHZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM397278
PNG
(US10596172, Compound I-336 | US10828300, Compound ...)
Show SMILES CC(C)(CO)Oc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1Cl
Show InChI InChI=1S/C23H23ClFN5O3/c1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-23(2,3)13-31/h4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 550n/an/an/an/an/an/a



Celgene CAR LLC

US Patent


Assay Description
Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and ap...


US Patent US10596172 (2020)


BindingDB Entry DOI: 10.7270/Q2VM4G9X
More data for this
Ligand-Target Pair