UCSF

ZINC00000911

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 23 Yes

Popular Name: Amfonelic acid Amfonelic acid

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CAS Number: 15180-02-6

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) 2.79 11.93 -63.95 0 5 -1 75 307.329 4 ↓
Lo Low (pH 4.5-6) 2.79 11.1 -26.6 1 5 0 78 308.337 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.45 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.50 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 879 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 7.2 0.50 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 41.1 0.45 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 879 0.37 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 7.2 0.50 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 41.1 0.45 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 879 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

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

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