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BDBM333785 1-(3-tert- butyl-1- isopropyl- 1H-pyrazol- 5-yl)-3- (3-(6,7- dimethoxy- quinazolin- 4-ylthio) phenyl)urea::US9730937, Example 335

SMILES: COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(nn4C(C)C)C(C)(C)C)c3)c2cc1OC

InChI Key: InChIKey=RGSAGQNCRBZRRF-UHFFFAOYSA-N

Data: 3 Kd

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 3 hits for monomerid = 333785   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
B-RAF V600E


(Homo sapiens (Human))
BDBM333785
PNG
(1-(3-tert- butyl-1- isopropyl- 1H-pyrazol- 5-yl)-3...)
Show SMILES COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(nn4C(C)C)C(C)(C)C)c3)c2cc1OC
Show InChI InChI=1S/C27H32N6O3S/c1-16(2)33-24(14-23(32-33)27(3,4)5)31-26(34)30-17-9-8-10-18(11-17)37-25-19-12-21(35-6)22(36-7)13-20(19)28-15-29-25/h8-16H,1-7H3,(H2,30,31,34)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/a<250n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336....


US Patent US9730937 (2017)


BindingDB Entry DOI: 10.7270/Q2M32XVC
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM333785
PNG
(1-(3-tert- butyl-1- isopropyl- 1H-pyrazol- 5-yl)-3...)
Show SMILES COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(nn4C(C)C)C(C)(C)C)c3)c2cc1OC
Show InChI InChI=1S/C27H32N6O3S/c1-16(2)33-24(14-23(32-33)27(3,4)5)31-26(34)30-17-9-8-10-18(11-17)37-25-19-12-21(35-6)22(36-7)13-20(19)28-15-29-25/h8-16H,1-7H3,(H2,30,31,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/a 375n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336....


US Patent US9730937 (2017)


BindingDB Entry DOI: 10.7270/Q2M32XVC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM333785
PNG
(1-(3-tert- butyl-1- isopropyl- 1H-pyrazol- 5-yl)-3...)
Show SMILES COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(nn4C(C)C)C(C)(C)C)c3)c2cc1OC
Show InChI InChI=1S/C27H32N6O3S/c1-16(2)33-24(14-23(32-33)27(3,4)5)31-26(34)30-17-9-8-10-18(11-17)37-25-19-12-21(35-6)22(36-7)13-20(19)28-15-29-25/h8-16H,1-7H3,(H2,30,31,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/a 375n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336....


US Patent US9730937 (2017)


BindingDB Entry DOI: 10.7270/Q2M32XVC
More data for this
Ligand-Target Pair