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BDBM50469349 CHEMBL4281432

SMILES: CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1cccc(c1)N1CCN(C)CC1

InChI Key: InChIKey=RKITWCYZEAAJLC-SSPYTLHUSA-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 = 50469349   
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))
BDBM50469349
PNG
(CHEMBL4281432)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1cccc(c1)N1CCN(C)CC1 |r,wU:13.12,wD:16.16,3.3,(4.25,-14.92,;5.58,-14.15,;6.91,-14.93,;8.25,-14.16,;8.25,-12.62,;9.58,-14.93,;10.91,-14.16,;10.92,-12.61,;12.24,-11.84,;13.58,-12.61,;15.06,-12.13,;15.97,-13.38,;15.06,-14.64,;15.8,-15.98,;17.34,-16,;18.08,-17.36,;17.28,-18.68,;18.03,-20.03,;15.74,-18.64,;15,-17.3,;13.58,-14.16,;12.25,-14.93,;15.77,-10.76,;14.94,-9.47,;15.65,-8.11,;17.2,-8.04,;18.02,-9.34,;17.31,-10.7,;19.56,-9.28,;20.38,-10.58,;21.91,-10.52,;22.63,-9.16,;24.17,-9.1,;21.81,-7.86,;20.27,-7.91,)|
Show InChI InChI=1S/C28H40N6O/c1-4-6-20(2)30-28-29-18-25-26(19-34(27(25)31-28)22-9-11-24(35)12-10-22)21-7-5-8-23(17-21)33-15-13-32(3)14-16-33/h5,7-8,17-20,22,24,35H,4,6,9-16H2,1-3H3,(H,29,30,31)/t20-,22-,24-/m0/s1
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PC sid
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n/an/a 230n/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
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50469349
PNG
(CHEMBL4281432)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1cccc(c1)N1CCN(C)CC1 |r,wU:13.12,wD:16.16,3.3,(4.25,-14.92,;5.58,-14.15,;6.91,-14.93,;8.25,-14.16,;8.25,-12.62,;9.58,-14.93,;10.91,-14.16,;10.92,-12.61,;12.24,-11.84,;13.58,-12.61,;15.06,-12.13,;15.97,-13.38,;15.06,-14.64,;15.8,-15.98,;17.34,-16,;18.08,-17.36,;17.28,-18.68,;18.03,-20.03,;15.74,-18.64,;15,-17.3,;13.58,-14.16,;12.25,-14.93,;15.77,-10.76,;14.94,-9.47,;15.65,-8.11,;17.2,-8.04,;18.02,-9.34,;17.31,-10.7,;19.56,-9.28,;20.38,-10.58,;21.91,-10.52,;22.63,-9.16,;24.17,-9.1,;21.81,-7.86,;20.27,-7.91,)|
Show InChI InChI=1S/C28H40N6O/c1-4-6-20(2)30-28-29-18-25-26(19-34(27(25)31-28)22-9-11-24(35)12-10-22)21-7-5-8-23(17-21)33-15-13-32(3)14-16-33/h5,7-8,17-20,22,24,35H,4,6,9-16H2,1-3H3,(H,29,30,31)/t20-,22-,24-/m0/s1
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n/an/a 296n/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
Tyrosine-protein kinase Mer


(Homo sapiens (Human))
BDBM50469349
PNG
(CHEMBL4281432)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1cccc(c1)N1CCN(C)CC1 |r,wU:13.12,wD:16.16,3.3,(4.25,-14.92,;5.58,-14.15,;6.91,-14.93,;8.25,-14.16,;8.25,-12.62,;9.58,-14.93,;10.91,-14.16,;10.92,-12.61,;12.24,-11.84,;13.58,-12.61,;15.06,-12.13,;15.97,-13.38,;15.06,-14.64,;15.8,-15.98,;17.34,-16,;18.08,-17.36,;17.28,-18.68,;18.03,-20.03,;15.74,-18.64,;15,-17.3,;13.58,-14.16,;12.25,-14.93,;15.77,-10.76,;14.94,-9.47,;15.65,-8.11,;17.2,-8.04,;18.02,-9.34,;17.31,-10.7,;19.56,-9.28,;20.38,-10.58,;21.91,-10.52,;22.63,-9.16,;24.17,-9.1,;21.81,-7.86,;20.27,-7.91,)|
Show InChI InChI=1S/C28H40N6O/c1-4-6-20(2)30-28-29-18-25-26(19-34(27(25)31-28)22-9-11-24(35)12-10-22)21-7-5-8-23(17-21)33-15-13-32(3)14-16-33/h5,7-8,17-20,22,24,35H,4,6,9-16H2,1-3H3,(H,29,30,31)/t20-,22-,24-/m0/s1
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n/an/a 3.10n/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
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50469349
PNG
(CHEMBL4281432)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1cccc(c1)N1CCN(C)CC1 |r,wU:13.12,wD:16.16,3.3,(4.25,-14.92,;5.58,-14.15,;6.91,-14.93,;8.25,-14.16,;8.25,-12.62,;9.58,-14.93,;10.91,-14.16,;10.92,-12.61,;12.24,-11.84,;13.58,-12.61,;15.06,-12.13,;15.97,-13.38,;15.06,-14.64,;15.8,-15.98,;17.34,-16,;18.08,-17.36,;17.28,-18.68,;18.03,-20.03,;15.74,-18.64,;15,-17.3,;13.58,-14.16,;12.25,-14.93,;15.77,-10.76,;14.94,-9.47,;15.65,-8.11,;17.2,-8.04,;18.02,-9.34,;17.31,-10.7,;19.56,-9.28,;20.38,-10.58,;21.91,-10.52,;22.63,-9.16,;24.17,-9.1,;21.81,-7.86,;20.27,-7.91,)|
Show InChI InChI=1S/C28H40N6O/c1-4-6-20(2)30-28-29-18-25-26(19-34(27(25)31-28)22-9-11-24(35)12-10-22)21-7-5-8-23(17-21)33-15-13-32(3)14-16-33/h5,7-8,17-20,22,24,35H,4,6,9-16H2,1-3H3,(H,29,30,31)/t20-,22-,24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
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n/an/a 21n/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