UCSF

ZINC29042667

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 31 Yes

Popular Name: 2-(3,4-dichloro-N-methyl-anilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanone 2-(3,4-dichloro-N-methyl-anilino…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.57 15.05 -43.07 1 4 1 28 461.457 6 ↓
Hi High (pH 8-9.5) 5.57 12.6 -12.35 0 4 0 27 460.449 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.37 Binding ≤ 10μM
UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.35 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.25 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.23 Functional ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 750 0.28 ADME/T ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 800 0.28 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 0.26 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 0.26 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 16 0.35 Binding ≤ 1μM
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 16 0.35 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 3200 0.25 Functional ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 750 0.28 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1400 0.26 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
CYP2E1 reactions
Fatty acids
G alpha (i) signalling events
G alpha (q) signalling events
Miscellaneous substrates
Peptide ligand-binding receptors
Xenobiotics

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.