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BDBM50469369 CHEMBL4295042

SMILES: CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(NC2CCNCC2)cc1

InChI Key: InChIKey=XJVMKCJCQDTBQW-IGKWTDBASA-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 = 50469369   
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 receptor TYRO3


(Homo sapiens (Human))
BDBM50469369
PNG
(CHEMBL4295042)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(NC2CCNCC2)cc1 |r,wU:13.12,wD:16.16,3.3,(18.56,-12.04,;19.89,-11.27,;21.22,-12.04,;22.56,-11.27,;22.56,-9.73,;23.89,-12.04,;25.22,-11.27,;25.23,-9.73,;26.55,-8.96,;27.89,-9.72,;29.36,-9.24,;30.28,-10.5,;29.37,-11.75,;30.11,-13.09,;31.65,-13.12,;32.39,-14.47,;31.59,-15.79,;32.33,-17.14,;30.05,-15.76,;29.31,-14.41,;27.89,-11.27,;26.56,-12.04,;30.08,-7.88,;31.62,-7.82,;32.33,-6.46,;31.5,-5.15,;32.21,-3.79,;33.75,-3.72,;34.58,-5.03,;36.12,-4.97,;36.84,-3.61,;36.01,-2.3,;34.46,-2.36,;29.96,-5.22,;29.25,-6.59,)|
Show InChI InChI=1S/C28H40N6O/c1-3-4-19(2)31-28-30-17-25-26(18-34(27(25)33-28)23-9-11-24(35)12-10-23)20-5-7-21(8-6-20)32-22-13-15-29-16-14-22/h5-8,17-19,22-24,29,32,35H,3-4,9-16H2,1-2H3,(H,30,31,33)/t19-,23-,24-/m0/s1
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KEGG

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PC sid
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Article
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n/an/a 26n/an/an/an/an/an/a



UNC Eshelman School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay


J Med Chem 61: 10242-10254 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01229
BindingDB Entry DOI: 10.7270/Q2K076ZK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50469369
PNG
(CHEMBL4295042)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(NC2CCNCC2)cc1 |r,wU:13.12,wD:16.16,3.3,(18.56,-12.04,;19.89,-11.27,;21.22,-12.04,;22.56,-11.27,;22.56,-9.73,;23.89,-12.04,;25.22,-11.27,;25.23,-9.73,;26.55,-8.96,;27.89,-9.72,;29.36,-9.24,;30.28,-10.5,;29.37,-11.75,;30.11,-13.09,;31.65,-13.12,;32.39,-14.47,;31.59,-15.79,;32.33,-17.14,;30.05,-15.76,;29.31,-14.41,;27.89,-11.27,;26.56,-12.04,;30.08,-7.88,;31.62,-7.82,;32.33,-6.46,;31.5,-5.15,;32.21,-3.79,;33.75,-3.72,;34.58,-5.03,;36.12,-4.97,;36.84,-3.61,;36.01,-2.3,;34.46,-2.36,;29.96,-5.22,;29.25,-6.59,)|
Show InChI InChI=1S/C28H40N6O/c1-3-4-19(2)31-28-30-17-25-26(18-34(27(25)33-28)23-9-11-24(35)12-10-23)20-5-7-21(8-6-20)32-22-13-15-29-16-14-22/h5-8,17-19,22-24,29,32,35H,3-4,9-16H2,1-2H3,(H,30,31,33)/t19-,23-,24-/m0/s1
PDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC sid
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n/an/a 206n/an/an/an/an/an/a



UNC Eshelman School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of AXL (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay


J Med Chem 61: 10242-10254 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01229
BindingDB Entry DOI: 10.7270/Q2K076ZK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))
BDBM50469369
PNG
(CHEMBL4295042)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(NC2CCNCC2)cc1 |r,wU:13.12,wD:16.16,3.3,(18.56,-12.04,;19.89,-11.27,;21.22,-12.04,;22.56,-11.27,;22.56,-9.73,;23.89,-12.04,;25.22,-11.27,;25.23,-9.73,;26.55,-8.96,;27.89,-9.72,;29.36,-9.24,;30.28,-10.5,;29.37,-11.75,;30.11,-13.09,;31.65,-13.12,;32.39,-14.47,;31.59,-15.79,;32.33,-17.14,;30.05,-15.76,;29.31,-14.41,;27.89,-11.27,;26.56,-12.04,;30.08,-7.88,;31.62,-7.82,;32.33,-6.46,;31.5,-5.15,;32.21,-3.79,;33.75,-3.72,;34.58,-5.03,;36.12,-4.97,;36.84,-3.61,;36.01,-2.3,;34.46,-2.36,;29.96,-5.22,;29.25,-6.59,)|
Show InChI InChI=1S/C28H40N6O/c1-3-4-19(2)31-28-30-17-25-26(18-34(27(25)33-28)23-9-11-24(35)12-10-23)20-5-7-21(8-6-20)32-22-13-15-29-16-14-22/h5-8,17-19,22-24,29,32,35H,3-4,9-16H2,1-2H3,(H,30,31,33)/t19-,23-,24-/m0/s1
PDB
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n/an/a 4.90n/an/an/an/an/an/a



UNC Eshelman School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay


J Med Chem 61: 10242-10254 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01229
BindingDB Entry DOI: 10.7270/Q2K076ZK
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50469369
PNG
(CHEMBL4295042)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(NC2CCNCC2)cc1 |r,wU:13.12,wD:16.16,3.3,(18.56,-12.04,;19.89,-11.27,;21.22,-12.04,;22.56,-11.27,;22.56,-9.73,;23.89,-12.04,;25.22,-11.27,;25.23,-9.73,;26.55,-8.96,;27.89,-9.72,;29.36,-9.24,;30.28,-10.5,;29.37,-11.75,;30.11,-13.09,;31.65,-13.12,;32.39,-14.47,;31.59,-15.79,;32.33,-17.14,;30.05,-15.76,;29.31,-14.41,;27.89,-11.27,;26.56,-12.04,;30.08,-7.88,;31.62,-7.82,;32.33,-6.46,;31.5,-5.15,;32.21,-3.79,;33.75,-3.72,;34.58,-5.03,;36.12,-4.97,;36.84,-3.61,;36.01,-2.3,;34.46,-2.36,;29.96,-5.22,;29.25,-6.59,)|
Show InChI InChI=1S/C28H40N6O/c1-3-4-19(2)31-28-30-17-25-26(18-34(27(25)33-28)23-9-11-24(35)12-10-23)20-5-7-21(8-6-20)32-22-13-15-29-16-14-22/h5-8,17-19,22-24,29,32,35H,3-4,9-16H2,1-2H3,(H,30,31,33)/t19-,23-,24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 107n/an/an/an/an/an/a



UNC Eshelman School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay


J Med Chem 61: 10242-10254 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01229
BindingDB Entry DOI: 10.7270/Q2K076ZK
More data for this
Ligand-Target Pair