UCSF

ZINC20102293

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2008 21 No

Popular Name: 1-[2-(1H-indol-3-yl)ethyl]-3-pyrimidin-2-yl-guanidine 1-[2-(1H-indol-3-yl)ethyl]-3-pyr…

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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) 1.25 7.02 -13.9 4 6 0 92 280.335 5 ↓
Ref Reference (pH 7) 1.25 6.99 -13.86 4 6 0 92 280.335 5 ↓
Mid Mid (pH 6-8) 1.80 9.7 -31.94 5 6 1 91 281.343 6 ↓
Lo Low (pH 4.5-6) 1.67 9.76 -32.24 5 6 1 94 281.343 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 5900 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 5900 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (s) signalling events
NGF-independant TRKA activation

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

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