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BDBM221707 US10568884, Cpd 28::US9314464, 28::US9593100, Compound 28

SMILES: CC(C)n1cc(c(n1)-c1cc(Cl)cc(NS(C)(=O)=O)c1F)-c1ccnc(NCCN(C)C)n1

InChI Key: InChIKey=XHBPQUQPPQNMMJ-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 221707   
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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM221707
PNG
(US10568884, Cpd 28 | US9314464, 28 | US9593100, Co...)
Show SMILES CC(C)n1cc(c(n1)-c1cc(Cl)cc(NS(C)(=O)=O)c1F)-c1ccnc(NCCN(C)C)n1
Show InChI InChI=1S/C21H27ClFN7O2S/c1-13(2)30-12-16(17-6-7-24-21(26-17)25-8-9-29(3)4)20(27-30)15-10-14(22)11-18(19(15)23)28-33(5,31)32/h6-7,10-13,28H,8-9H2,1-5H3,(H,24,25,26)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 90n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
B-Raf (V600E; 4 μM) and biotinylated Mek (kinase dead; 10 nM) were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, ...


US Patent US9314464 (2016)


BindingDB Entry DOI: 10.7270/Q2J67FS0
More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM221707
PNG
(US10568884, Cpd 28 | US9314464, 28 | US9593100, Co...)
Show SMILES CC(C)n1cc(c(n1)-c1cc(Cl)cc(NS(C)(=O)=O)c1F)-c1ccnc(NCCN(C)C)n1
Show InChI InChI=1S/C21H27ClFN7O2S/c1-13(2)30-12-16(17-6-7-24-21(26-17)25-8-9-29(3)4)20(27-30)15-10-14(22)11-18(19(15)23)28-33(5,31)32/h6-7,10-13,28H,8-9H2,1-5H3,(H,24,25,26)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 90n/an/an/an/an/an/a



Array BioPharma Inc.

US Patent


Assay Description
The B-Raf kinase activity reaction was started by the addition of 10 μl piper well of 2×ATP (10 μM) diluted in assay buffer. After 3 hours,...


US Patent US10568884 (2020)


BindingDB Entry DOI: 10.7270/Q2XK8HZN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM221707
PNG
(US10568884, Cpd 28 | US9314464, 28 | US9593100, Co...)
Show SMILES CC(C)n1cc(c(n1)-c1cc(Cl)cc(NS(C)(=O)=O)c1F)-c1ccnc(NCCN(C)C)n1
Show InChI InChI=1S/C21H27ClFN7O2S/c1-13(2)30-12-16(17-6-7-24-21(26-17)25-8-9-29(3)4)20(27-30)15-10-14(22)11-18(19(15)23)28-33(5,31)32/h6-7,10-13,28H,8-9H2,1-5H3,(H,24,25,26)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 90n/an/an/an/an/an/a



Array BioPharma, Inc.

US Patent


Assay Description
B-Raf (V600E; 4 pM) and biotinylated Mek (kinase dead; 10 nM) were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgC...


US Patent US9593099 (2017)


BindingDB Entry DOI: 10.7270/Q2BV7JPK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM221707
PNG
(US10568884, Cpd 28 | US9314464, 28 | US9593100, Co...)
Show SMILES CC(C)n1cc(c(n1)-c1cc(Cl)cc(NS(C)(=O)=O)c1F)-c1ccnc(NCCN(C)C)n1
Show InChI InChI=1S/C21H27ClFN7O2S/c1-13(2)30-12-16(17-6-7-24-21(26-17)25-8-9-29(3)4)20(27-30)15-10-14(22)11-18(19(15)23)28-33(5,31)32/h6-7,10-13,28H,8-9H2,1-5H3,(H,24,25,26)
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 90n/an/an/an/an/an/a



Array BioPharma, Inc.

US Patent


Assay Description
B-Raf (V600E; 4 pM) and biotinylated Mek (kinase dead; 10 nM) were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgC...


US Patent US9593100 (2017)


BindingDB Entry DOI: 10.7270/Q2765HDB
More data for this
Ligand-Target Pair