UCSF

ZINC49067107

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 31 Yes

Popular Name: 2-(benzotriazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]acetamide 2-(benzotriazol-2-yl)-N-[4-[2-[[…

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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) 1.62 5.59 -63.7 4 8 1 110 417.493 9 ↓
Hi High (pH 8-9.5) 1.62 4.22 -21.98 3 8 0 105 416.485 9 ↓
Lo Low (pH 4.5-6) 1.62 6.06 -116.91 5 8 2 111 418.501 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7600 0.23 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 7600 0.23 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 24 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

Rings

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

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