UCSF

ZINC13747215

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 19 Yes

Popular Name: 3,4-CTMP 3,4-CTMP

Find On: PubMed — Wikipedia — Google

CAS Number: 1400742-68-8

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) 3.57 8.34 -41.14 2 3 1 43 303.209 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.40 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 540 0.46 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.4 0.65 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 5.3 0.61 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 10 0.59 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 540 0.46 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.4 0.65 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 5.3 0.61 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 10 0.59 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1100 0.44 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 7 0.60 Functional ≤ 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% )