UCSF

ZINC00529763

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 20 Yes

Popular Name: NPC-189 NPC-189

Find On: PubMed — Wikipedia — Google

CAS Number: 85872-69-1

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) 1.63 3.29 -10.19 2 7 0 93 272.264 1 ↓
Mid Mid (pH 6-8) 1.63 3.7 -40.01 3 7 1 94 273.272 1 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Cytostatic ZereneX Building Blocks
mechanism Adenosine A1, A2 receptor antagonist IBScreen Bioactives
biological_use Cytostatic IBScreen Bioactives
mechanism Purine antagonist IBScreen Bioactives IBScreen Bioactives

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 2 0.61 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 130 0.48 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 61 0.51 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2 0.61 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 50 0.51 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 130 0.48 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 130 0.48 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2 0.61 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 50 0.51 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 130 0.48 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 130 0.48 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 130 0.48 Functional ≤ 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% )

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