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BDBM333533 1-(5-tert- butylisoxazol- 3-yl)-3-(3- (7-(3-(4- (hydroxylmethyl) piperidin-1- yl)propoxy)- 6-methoxy- quinazolin-4- ylthio)phenyl) urea::US9730937, Example 74

SMILES: COc1cc2c(Sc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C)c3)ncnc2cc1OCCCN1CCC(CO)CC1

InChI Key: InChIKey=KBMCEZMZXHWXQU-UHFFFAOYSA-N

Data: 3 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 333533   
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))
BDBM333533
PNG
(1-(5-tert- butylisoxazol- 3-yl)-3-(3- (7-(3-(4- (h...)
Show SMILES COc1cc2c(Sc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C)c3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C32H40N6O5S/c1-32(2,3)28-18-29(37-43-28)36-31(40)35-22-7-5-8-23(15-22)44-30-24-16-26(41-4)27(17-25(24)33-20-34-30)42-14-6-11-38-12-9-21(19-39)10-13-38/h5,7-8,15-18,20-21,39H,6,9-14,19H2,1-4H3,(H2,35,36,37,40)
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)

More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM333533
PNG
(1-(5-tert- butylisoxazol- 3-yl)-3-(3- (7-(3-(4- (h...)
Show SMILES COc1cc2c(Sc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C)c3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C32H40N6O5S/c1-32(2,3)28-18-29(37-43-28)36-31(40)35-22-7-5-8-23(15-22)44-30-24-16-26(41-4)27(17-25(24)33-20-34-30)42-14-6-11-38-12-9-21(19-39)10-13-38/h5,7-8,15-18,20-21,39H,6,9-14,19H2,1-4H3,(H2,35,36,37,40)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM333533
PNG
(1-(5-tert- butylisoxazol- 3-yl)-3-(3- (7-(3-(4- (h...)
Show SMILES COc1cc2c(Sc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C)c3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C32H40N6O5S/c1-32(2,3)28-18-29(37-43-28)36-31(40)35-22-7-5-8-23(15-22)44-30-24-16-26(41-4)27(17-25(24)33-20-34-30)42-14-6-11-38-12-9-21(19-39)10-13-38/h5,7-8,15-18,20-21,39H,6,9-14,19H2,1-4H3,(H2,35,36,37,40)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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)

More data for this
Ligand-Target Pair