UCSF

ZINC66128572

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 39 No

Popular Name: (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R,2R)-2-methoxy-5-(trifluoromethyl)indan-1-yl]-3-methyl-p (4,6-dimethylpyrimidin-5-yl)-[4-…

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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) 3.07 10.81 -53.47 1 7 1 63 546.658 5 ↓
Mid Mid (pH 6-8) 3.07 8.67 -9.85 0 7 0 62 545.65 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.30 Binding ≤ 10μM
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.30 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 12 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 4.6 0.30 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 4.6 0.30 Binding ≤ 10μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 3.5 0.30 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 11 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Binding and entry of HIV virion
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.