UCSF

ZINC64539026

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 37 Yes

Popular Name: 1-[4-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]p 1-[4-[(1S)-3-[(3aR,6aS)-5-(4,6-d…

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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) 3.40 14.35 -59.61 1 7 1 71 504.699 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCL5-1-E C-C Motif Chemokine 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCL5_HUMAN P13501 C-C Motif Chemokine 5, Human 32 0.28 Binding ≤ 1μM
CCL5_HUMAN P13501 C-C Motif Chemokine 5, Human 32 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Chemokine receptors bind chemokines
G alpha (i) signalling events

Rings

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

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