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SMILES: COc1ccc(Nc2ncc(c(N[C@H]3CC[C@H](O)CC3)n2)-c2ccc(CN3CCCC3)cn2)cc1

InChI Key: InChIKey=ITRYMWSQXXWWJF-AQYVVDRMSA-N

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 = 308333   
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 Mer


(Homo sapiens (Human))
BDBM308333
PNG
(US9649309, Compound UNC4240A)
Show SMILES COc1ccc(Nc2ncc(c(N[C@H]3CC[C@H](O)CC3)n2)-c2ccc(CN3CCCC3)cn2)cc1 |r,wU:13.12,wD:16.16,(-9.85,-1.54,;-8.52,-.77,;-7.19,-1.54,;-7.19,-3.08,;-5.85,-3.85,;-4.52,-3.08,;-3.19,-3.85,;-1.85,-3.08,;-.52,-3.85,;.82,-3.08,;.82,-1.54,;-.52,-.77,;-.52,.77,;-1.85,1.54,;-3.19,.77,;-4.52,1.54,;-4.52,3.08,;-5.85,3.85,;-3.19,3.85,;-1.85,3.08,;-1.85,-1.54,;2.15,-.77,;3.48,-1.54,;4.82,-.77,;4.82,.77,;6.15,1.54,;7.48,.77,;7.48,-.77,;8.95,-1.25,;9.85,,;8.95,1.25,;3.48,1.54,;2.15,.77,;-4.52,-1.54,;-5.85,-.77,)|
Show InChI InChI=1S/C27H34N6O2/c1-35-23-11-7-21(8-12-23)31-27-29-17-24(26(32-27)30-20-5-9-22(34)10-6-20)25-13-4-19(16-28-25)18-33-14-2-3-15-33/h4,7-8,11-13,16-17,20,22,34H,2-3,5-6,9-10,14-15,18H2,1H3,(H2,29,30,31,32)/t20-,22-
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 2.80n/an/an/an/an/an/a



The University of North Carolina at Chapel Hill

US Patent


Assay Description
Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 ...


US Patent US9649309 (2017)


BindingDB Entry DOI: 10.7270/Q26Q209H
More data for this
Ligand-Target Pair
Growth arrest-specific protein 6


(Homo sapiens (Human))
BDBM308333
PNG
(US9649309, Compound UNC4240A)
Show SMILES COc1ccc(Nc2ncc(c(N[C@H]3CC[C@H](O)CC3)n2)-c2ccc(CN3CCCC3)cn2)cc1 |r,wU:13.12,wD:16.16,(-9.85,-1.54,;-8.52,-.77,;-7.19,-1.54,;-7.19,-3.08,;-5.85,-3.85,;-4.52,-3.08,;-3.19,-3.85,;-1.85,-3.08,;-.52,-3.85,;.82,-3.08,;.82,-1.54,;-.52,-.77,;-.52,.77,;-1.85,1.54,;-3.19,.77,;-4.52,1.54,;-4.52,3.08,;-5.85,3.85,;-3.19,3.85,;-1.85,3.08,;-1.85,-1.54,;2.15,-.77,;3.48,-1.54,;4.82,-.77,;4.82,.77,;6.15,1.54,;7.48,.77,;7.48,-.77,;8.95,-1.25,;9.85,,;8.95,1.25,;3.48,1.54,;2.15,.77,;-4.52,-1.54,;-5.85,-.77,)|
Show InChI InChI=1S/C27H34N6O2/c1-35-23-11-7-21(8-12-23)31-27-29-17-24(26(32-27)30-20-5-9-22(34)10-6-20)25-13-4-19(16-28-25)18-33-14-2-3-15-33/h4,7-8,11-13,16-17,20,22,34H,2-3,5-6,9-10,14-15,18H2,1H3,(H2,29,30,31,32)/t20-,22-
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.40n/an/an/an/an/an/a



The University of North Carolina at Chapel Hill

US Patent


Assay Description
Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 ...


US Patent US9649309 (2017)


BindingDB Entry DOI: 10.7270/Q26Q209H
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM308333
PNG
(US9649309, Compound UNC4240A)
Show SMILES COc1ccc(Nc2ncc(c(N[C@H]3CC[C@H](O)CC3)n2)-c2ccc(CN3CCCC3)cn2)cc1 |r,wU:13.12,wD:16.16,(-9.85,-1.54,;-8.52,-.77,;-7.19,-1.54,;-7.19,-3.08,;-5.85,-3.85,;-4.52,-3.08,;-3.19,-3.85,;-1.85,-3.08,;-.52,-3.85,;.82,-3.08,;.82,-1.54,;-.52,-.77,;-.52,.77,;-1.85,1.54,;-3.19,.77,;-4.52,1.54,;-4.52,3.08,;-5.85,3.85,;-3.19,3.85,;-1.85,3.08,;-1.85,-1.54,;2.15,-.77,;3.48,-1.54,;4.82,-.77,;4.82,.77,;6.15,1.54,;7.48,.77,;7.48,-.77,;8.95,-1.25,;9.85,,;8.95,1.25,;3.48,1.54,;2.15,.77,;-4.52,-1.54,;-5.85,-.77,)|
Show InChI InChI=1S/C27H34N6O2/c1-35-23-11-7-21(8-12-23)31-27-29-17-24(26(32-27)30-20-5-9-22(34)10-6-20)25-13-4-19(16-28-25)18-33-14-2-3-15-33/h4,7-8,11-13,16-17,20,22,34H,2-3,5-6,9-10,14-15,18H2,1H3,(H2,29,30,31,32)/t20-,22-
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.60n/an/an/an/an/an/a



The University of North Carolina at Chapel Hill

US Patent


Assay Description
Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 ...


US Patent US9649309 (2017)


BindingDB Entry DOI: 10.7270/Q26Q209H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM308333
PNG
(US9649309, Compound UNC4240A)
Show SMILES COc1ccc(Nc2ncc(c(N[C@H]3CC[C@H](O)CC3)n2)-c2ccc(CN3CCCC3)cn2)cc1 |r,wU:13.12,wD:16.16,(-9.85,-1.54,;-8.52,-.77,;-7.19,-1.54,;-7.19,-3.08,;-5.85,-3.85,;-4.52,-3.08,;-3.19,-3.85,;-1.85,-3.08,;-.52,-3.85,;.82,-3.08,;.82,-1.54,;-.52,-.77,;-.52,.77,;-1.85,1.54,;-3.19,.77,;-4.52,1.54,;-4.52,3.08,;-5.85,3.85,;-3.19,3.85,;-1.85,3.08,;-1.85,-1.54,;2.15,-.77,;3.48,-1.54,;4.82,-.77,;4.82,.77,;6.15,1.54,;7.48,.77,;7.48,-.77,;8.95,-1.25,;9.85,,;8.95,1.25,;3.48,1.54,;2.15,.77,;-4.52,-1.54,;-5.85,-.77,)|
Show InChI InChI=1S/C27H34N6O2/c1-35-23-11-7-21(8-12-23)31-27-29-17-24(26(32-27)30-20-5-9-22(34)10-6-20)25-13-4-19(16-28-25)18-33-14-2-3-15-33/h4,7-8,11-13,16-17,20,22,34H,2-3,5-6,9-10,14-15,18H2,1H3,(H2,29,30,31,32)/t20-,22-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 11n/an/an/an/an/an/a



The University of North Carolina at Chapel Hill

US Patent


Assay Description
Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 ...


US Patent US9649309 (2017)


BindingDB Entry DOI: 10.7270/Q26Q209H
More data for this
Ligand-Target Pair