UCSF

ZINC49625414

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 31 Yes

Popular Name: ilide ilide

Find On: PubMed — Wikipedia — Google

CAS Number: 125279-79-0

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) 1.03 4.44 -81.56 3 9 0 121 446.529 12 ↓
Hi High (pH 8-9.5) 1.03 2.99 -50.59 2 9 -1 117 445.521 12 ↓
Lo Low (pH 4.5-6) 1.03 4.79 -103.52 5 9 2 121 448.545 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1700 0.26 Binding ≤ 10μM
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2400 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 1600 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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

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