UCSF

ZINC26288451

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 5th, 2009 45 No

Popular Name: [4-(dibutylamino)-4-oxo-butyl] [4-(dibutylamino)-4-oxo-butyl]

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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) 7.56 19.6 -52.33 0 10 -1 117 612.799 19 ↓
Mid Mid (pH 6-8) 7.56 20.05 -60.74 1 10 0 118 613.807 19 ↓
Lo Low (pH 4.5-6) 7.56 20.18 -42.41 2 10 1 120 614.815 19 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.23 Binding ≤ 10μM
AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTR1_HUMAN P30556 Angiotensin II Type 1 Receptor, Human 30 0.23 Binding ≤ 1μM
AGTR2_HUMAN P50052 Angiotensin II Type 2 (AT-2) Receptor, Human 500 0.20 Binding ≤ 1μM
AGTR1_HUMAN P30556 Angiotensin II Type 1 Receptor, Human 30 0.23 Binding ≤ 10μM
AGTR2_HUMAN P50052 Angiotensin II Type 2 (AT-2) Receptor, Human 500 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Peptide ligand-binding receptors

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