UCSF

ZINC36270786

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 32 Yes

Popular Name: (1S,3R,4R,5R)-3-(4-chlorophenyl)-4-[[(S)-(4-chlorophenyl)-phenyl-methoxy]methyl]-8-methyl-8-azabicyc (1S,3R,4R,5R)-3-(4-chlorophenyl)…

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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) 7.81 16.5 -42.83 1 2 1 14 467.46 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 9600 0.22 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 5600 0.23 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 553 0.27 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1293 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 553 0.27 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 553 0.27 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 9600 0.22 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 5600 0.23 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1293 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
G alpha (q) signalling events
Muscarinic acetylcholine receptors
Na+/Cl- dependent neurotransmitter transporters

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