UCSF

ZINC20389414

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2008 22 Yes

Popular Name: 2-amino-4-(4-chlorophenyl)-6-phenylnicotinonitrile 2-amino-4-(4-chlorophenyl)-6-phe…

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CAS Number: 105387-95-9

Other Names:

MFCD00244176

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) 4.52 9.35 -7.31 2 3 0 63 305.768 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 181 - 183 KeyOrganics

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 192 0.43 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 201 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 192 0.43 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 201 0.43 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 192 0.43 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 201 0.43 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

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