UCSF

ZINC29474324

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 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 8.2 -43.94 2 3 1 43 303.209 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
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 90 0.52 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 540 0.46 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 33.8 0.55 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 33.8 0.55 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 33.8 0.55 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 33.8 0.55 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 33.8 0.55 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.4 0.65 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 10 0.59 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 540 0.46 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 33.8 0.55 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 33.8 0.55 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 33.8 0.55 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 33.8 0.55 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 33.8 0.55 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.4 0.65 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 10 0.59 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1100 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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