UCSF

ZINC66165964

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 15 Yes

Popular Name: N-(1H-indazol-3-yl)imidazolidin-2-imine N-(1H-indazol-3-yl)imidazolidin-…

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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) 1.17 5.08 -36.2 4 5 1 67 202.241 2 ↓
Mid Mid (pH 6-8) 0.47 4.15 -11.38 3 5 0 65 201.233 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 82 0.66 Binding ≤ 10μM
NISCH-1-E Nischarin (cluster #1 Of 4), Eukaryotic Eukaryotes 3219 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 82 0.66 Binding ≤ 1μM
NISCH_RAT Q4G017 Nischarin, Rat 133.6 0.64 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 82 0.66 Binding ≤ 10μM
NISCH_RAT Q4G017 Nischarin, Rat 133.6 0.64 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
G alpha (i) signalling events
G alpha (z) signalling events

Rings

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

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