UCSF

ZINC13672441

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 25 No

Popular Name: (2S)-2-amino-N-[9-chloro-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]propanamide (2S)-2-amino-N-[9-chloro-2-(2-fu…

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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) 1.97 5.82 -45.07 3 8 0 119 356.773 3 ↓
Hi High (pH 8-9.5) 1.97 5.49 -46.13 2 8 -1 118 355.765 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 390 0.36 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.42 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 1200 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 193 0.38 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 143 0.38 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 193 0.38 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 143 0.38 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1140 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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