UCSF

ZINC13831235

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 32 No

Popular Name: BRD-K71266197-236-01-9 BRD-K71266197-236-01-9

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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) 3.13 6.88 -47.05 3 7 -1 129 443.46 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5NTD-1-E 5'-nucleotidase (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.27 Binding ≤ 10μM
Q80Z26-1-E Nucleoside Triphosphate Diphosphohydrolase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.25 Binding ≤ 10μM
P2RY2-1-E Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6670 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5NTD_RAT P21588 5'-nucleotidase, Rat 530 0.27 Binding ≤ 1μM
5NTD_RAT P21588 5'-nucleotidase, Rat 530 0.27 Binding ≤ 10μM
Q80Z26_RAT Q80Z26 Nucleoside Triphosphate Diphosphohydrolase 3, Rat 1500 0.25 Binding ≤ 10μM
P2RY2_HUMAN P41231 Purinergic Receptor P2Y2, Human 6670 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
P2Y receptors

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

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