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BDBM200528 US9670231, 1.43

SMILES: CC(C)(C#N)c1cccc(c1)C(=O)N[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5NC(=O)CCc45)cc3[C@@H]12

InChI Key: InChIKey=LGMCTZVEXBYIIM-SDHOMARFSA-N

Data: 5 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 5 hits for monomerid = 200528   
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
B-RAF V600E


(Homo sapiens (Human))
BDBM200528
PNG
(US9670231, 1.43)
Show SMILES CC(C)(C#N)c1cccc(c1)C(=O)N[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5NC(=O)CCc45)cc3[C@@H]12 |r|
Show InChI InChI=1S/C28H24N4O4/c1-28(2,14-29)16-5-3-4-15(12-16)27(34)32-24-23-19-13-17(6-8-20(19)36-25(23)24)35-21-10-11-30-26-18(21)7-9-22(33)31-26/h3-6,8,10-13,23-25H,7,9H2,1-2H3,(H,32,34)(H,30,31,33)/t23-,24-,25-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 4.10n/an/an/an/an/an/a



BeiGene, Ltd.

US Patent


Assay Description
TBD


US Patent US9670231 (2017)


BindingDB Entry DOI: 10.7270/Q2F18WWF
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM200528
PNG
(US9670231, 1.43)
Show SMILES CC(C)(C#N)c1cccc(c1)C(=O)N[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5NC(=O)CCc45)cc3[C@@H]12 |r|
Show InChI InChI=1S/C28H24N4O4/c1-28(2,14-29)16-5-3-4-15(12-16)27(34)32-24-23-19-13-17(6-8-20(19)36-25(23)24)35-21-10-11-30-26-18(21)7-9-22(33)31-26/h3-6,8,10-13,23-25H,7,9H2,1-2H3,(H,32,34)(H,30,31,33)/t23-,24-,25-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.340n/an/an/an/an/an/a



BeiGene, Ltd.

US Patent


Assay Description
TBD


US Patent US9670231 (2017)


BindingDB Entry DOI: 10.7270/Q2F18WWF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM200528
PNG
(US9670231, 1.43)
Show SMILES CC(C)(C#N)c1cccc(c1)C(=O)N[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5NC(=O)CCc45)cc3[C@@H]12 |r|
Show InChI InChI=1S/C28H24N4O4/c1-28(2,14-29)16-5-3-4-15(12-16)27(34)32-24-23-19-13-17(6-8-20(19)36-25(23)24)35-21-10-11-30-26-18(21)7-9-22(33)31-26/h3-6,8,10-13,23-25H,7,9H2,1-2H3,(H,32,34)(H,30,31,33)/t23-,24-,25-/m0/s1
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 38n/an/an/an/an/an/a



BeiGene, Ltd.

US Patent


Assay Description
TBD


US Patent US9670231 (2017)


BindingDB Entry DOI: 10.7270/Q2F18WWF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R)


(Homo sapiens (Human))
BDBM200528
PNG
(US9670231, 1.43)
Show SMILES CC(C)(C#N)c1cccc(c1)C(=O)N[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5NC(=O)CCc45)cc3[C@@H]12 |r|
Show InChI InChI=1S/C28H24N4O4/c1-28(2,14-29)16-5-3-4-15(12-16)27(34)32-24-23-19-13-17(6-8-20(19)36-25(23)24)35-21-10-11-30-26-18(21)7-9-22(33)31-26/h3-6,8,10-13,23-25H,7,9H2,1-2H3,(H,32,34)(H,30,31,33)/t23-,24-,25-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 11n/an/an/an/an/an/a



BeiGene, Ltd.

US Patent


Assay Description
TBD


US Patent US9670231 (2017)


BindingDB Entry DOI: 10.7270/Q2F18WWF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM200528
PNG
(US9670231, 1.43)
Show SMILES CC(C)(C#N)c1cccc(c1)C(=O)N[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5NC(=O)CCc45)cc3[C@@H]12 |r|
Show InChI InChI=1S/C28H24N4O4/c1-28(2,14-29)16-5-3-4-15(12-16)27(34)32-24-23-19-13-17(6-8-20(19)36-25(23)24)35-21-10-11-30-26-18(21)7-9-22(33)31-26/h3-6,8,10-13,23-25H,7,9H2,1-2H3,(H,32,34)(H,30,31,33)/t23-,24-,25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 13n/an/an/an/an/an/a



BeiGene, Ltd.

US Patent


Assay Description
TBD


US Patent US9670231 (2017)


BindingDB Entry DOI: 10.7270/Q2F18WWF
More data for this
Ligand-Target Pair