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BDBM50193766 1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-acetylpiperidin-2-yl)propyl)-3-(3,5-diacetylphenyl)urea::CHEMBL383879

SMILES: CC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O

InChI Key: InChIKey=ZZJGNQRWIXQQDJ-CUNXSJBXSA-N

Data: 3 KI  1 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 = 50193766   
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
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50193766
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-acetylpiperidin...)
Show SMILES CC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O
Show InChI InChI=1S/C28H34FN3O4/c1-18(33)23-15-24(19(2)34)17-26(16-23)31-28(36)30-11-4-5-27-14-22(10-12-32(27)20(3)35)13-21-6-8-25(29)9-7-21/h6-9,15-17,22,27H,4-5,10-14H2,1-3H3,(H2,30,31,36)/t22-,27-/m0/s1
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Article
PubMed
1.22E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193766
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-acetylpiperidin...)
Show SMILES CC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O
Show InChI InChI=1S/C28H34FN3O4/c1-18(33)23-15-24(19(2)34)17-26(16-23)31-28(36)30-11-4-5-27-14-22(10-12-32(27)20(3)35)13-21-6-8-25(29)9-7-21/h6-9,15-17,22,27H,4-5,10-14H2,1-3H3,(H2,30,31,36)/t22-,27-/m0/s1
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Article
PubMed
1.38E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193766
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-acetylpiperidin...)
Show SMILES CC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O
Show InChI InChI=1S/C28H34FN3O4/c1-18(33)23-15-24(19(2)34)17-26(16-23)31-28(36)30-11-4-5-27-14-22(10-12-32(27)20(3)35)13-21-6-8-25(29)9-7-21/h6-9,15-17,22,27H,4-5,10-14H2,1-3H3,(H2,30,31,36)/t22-,27-/m0/s1
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PubMed
5.47E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50193766
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-acetylpiperidin...)
Show SMILES CC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O
Show InChI InChI=1S/C28H34FN3O4/c1-18(33)23-15-24(19(2)34)17-26(16-23)31-28(36)30-11-4-5-27-14-22(10-12-32(27)20(3)35)13-21-6-8-25(29)9-7-21/h6-9,15-17,22,27H,4-5,10-14H2,1-3H3,(H2,30,31,36)/t22-,27-/m0/s1
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Article
PubMed
n/an/a 3.90n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to CCR3


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair