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BDBM50469357 CHEMBL4287582

SMILES: CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(CN2CCN(C)CC2)cc1

InChI Key: InChIKey=PGXKVCTXUZHTHO-TUSQITKMSA-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 = 50469357   
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 UFO


(Homo sapiens (Human))
BDBM50469357
PNG
(CHEMBL4287582)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(CN2CCN(C)CC2)cc1 |r,wU:13.12,wD:16.16,3.3,(.92,-10.8,;2.25,-10.03,;3.58,-10.8,;4.92,-10.04,;4.92,-8.5,;6.25,-10.81,;7.59,-10.04,;7.59,-8.49,;8.92,-7.72,;10.25,-8.49,;11.73,-8.01,;12.64,-9.26,;11.73,-10.51,;12.47,-11.86,;14.01,-11.88,;14.75,-13.24,;13.96,-14.56,;14.7,-15.91,;12.42,-14.52,;11.68,-13.18,;10.25,-10.04,;8.92,-10.81,;12.44,-6.64,;13.98,-6.58,;14.69,-5.22,;13.87,-3.92,;14.58,-2.55,;16.12,-2.49,;16.94,-3.79,;18.47,-3.73,;19.19,-2.37,;20.73,-2.31,;18.37,-1.07,;16.82,-1.13,;12.32,-3.99,;11.62,-5.35,)|
Show InChI InChI=1S/C29H42N6O/c1-4-5-21(2)31-29-30-18-26-27(20-35(28(26)32-29)24-10-12-25(36)13-11-24)23-8-6-22(7-9-23)19-34-16-14-33(3)15-17-34/h6-9,18,20-21,24-25,36H,4-5,10-17,19H2,1-3H3,(H,30,31,32)/t21-,24-,25-/m0/s1
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PC sid
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n/an/a 118n/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 receptor TYRO3


(Homo sapiens (Human))
BDBM50469357
PNG
(CHEMBL4287582)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(CN2CCN(C)CC2)cc1 |r,wU:13.12,wD:16.16,3.3,(.92,-10.8,;2.25,-10.03,;3.58,-10.8,;4.92,-10.04,;4.92,-8.5,;6.25,-10.81,;7.59,-10.04,;7.59,-8.49,;8.92,-7.72,;10.25,-8.49,;11.73,-8.01,;12.64,-9.26,;11.73,-10.51,;12.47,-11.86,;14.01,-11.88,;14.75,-13.24,;13.96,-14.56,;14.7,-15.91,;12.42,-14.52,;11.68,-13.18,;10.25,-10.04,;8.92,-10.81,;12.44,-6.64,;13.98,-6.58,;14.69,-5.22,;13.87,-3.92,;14.58,-2.55,;16.12,-2.49,;16.94,-3.79,;18.47,-3.73,;19.19,-2.37,;20.73,-2.31,;18.37,-1.07,;16.82,-1.13,;12.32,-3.99,;11.62,-5.35,)|
Show InChI InChI=1S/C29H42N6O/c1-4-5-21(2)31-29-30-18-26-27(20-35(28(26)32-29)24-10-12-25(36)13-11-24)23-8-6-22(7-9-23)19-34-16-14-33(3)15-17-34/h6-9,18,20-21,24-25,36H,4-5,10-17,19H2,1-3H3,(H,30,31,32)/t21-,24-,25-/m0/s1
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n/an/a 12n/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 Mer


(Homo sapiens (Human))
BDBM50469357
PNG
(CHEMBL4287582)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(CN2CCN(C)CC2)cc1 |r,wU:13.12,wD:16.16,3.3,(.92,-10.8,;2.25,-10.03,;3.58,-10.8,;4.92,-10.04,;4.92,-8.5,;6.25,-10.81,;7.59,-10.04,;7.59,-8.49,;8.92,-7.72,;10.25,-8.49,;11.73,-8.01,;12.64,-9.26,;11.73,-10.51,;12.47,-11.86,;14.01,-11.88,;14.75,-13.24,;13.96,-14.56,;14.7,-15.91,;12.42,-14.52,;11.68,-13.18,;10.25,-10.04,;8.92,-10.81,;12.44,-6.64,;13.98,-6.58,;14.69,-5.22,;13.87,-3.92,;14.58,-2.55,;16.12,-2.49,;16.94,-3.79,;18.47,-3.73,;19.19,-2.37,;20.73,-2.31,;18.37,-1.07,;16.82,-1.13,;12.32,-3.99,;11.62,-5.35,)|
Show InChI InChI=1S/C29H42N6O/c1-4-5-21(2)31-29-30-18-26-27(20-35(28(26)32-29)24-10-12-25(36)13-11-24)23-8-6-22(7-9-23)19-34-16-14-33(3)15-17-34/h6-9,18,20-21,24-25,36H,4-5,10-17,19H2,1-3H3,(H,30,31,32)/t21-,24-,25-/m0/s1
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n/an/a 4.30n/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))
BDBM50469357
PNG
(CHEMBL4287582)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(CN2CCN(C)CC2)cc1 |r,wU:13.12,wD:16.16,3.3,(.92,-10.8,;2.25,-10.03,;3.58,-10.8,;4.92,-10.04,;4.92,-8.5,;6.25,-10.81,;7.59,-10.04,;7.59,-8.49,;8.92,-7.72,;10.25,-8.49,;11.73,-8.01,;12.64,-9.26,;11.73,-10.51,;12.47,-11.86,;14.01,-11.88,;14.75,-13.24,;13.96,-14.56,;14.7,-15.91,;12.42,-14.52,;11.68,-13.18,;10.25,-10.04,;8.92,-10.81,;12.44,-6.64,;13.98,-6.58,;14.69,-5.22,;13.87,-3.92,;14.58,-2.55,;16.12,-2.49,;16.94,-3.79,;18.47,-3.73,;19.19,-2.37,;20.73,-2.31,;18.37,-1.07,;16.82,-1.13,;12.32,-3.99,;11.62,-5.35,)|
Show InChI InChI=1S/C29H42N6O/c1-4-5-21(2)31-29-30-18-26-27(20-35(28(26)32-29)24-10-12-25(36)13-11-24)23-8-6-22(7-9-23)19-34-16-14-33(3)15-17-34/h6-9,18,20-21,24-25,36H,4-5,10-17,19H2,1-3H3,(H,30,31,32)/t21-,24-,25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 66n/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