UCSF

ZINC25427051

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 28th, 2009 22 Yes

Popular Name: ABT 724 TRIHYDROCHLORIDE ABT 724 TRIHYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 587870-77-7 , 587870-77-7; 70006-24-5

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) 2.03 6.5 -9.81 1 5 0 48 293.374 3 ↓

Vendor Notes

Note Type Comments Provided By
Indications erectile dysfunction KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 23 0.49 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.50 Functional ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 160 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 160 0.43 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 14.3 0.50 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 12.4 0.50 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 160 0.43 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 14.3 0.50 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 12.4 0.50 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 13.7 0.50 Functional ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 12.4 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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

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