UCSF

ZINC66066470

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 32 Yes

Popular Name: [(1S,4S)-2-(cyclopentanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3R,4R)-3-fluorot [(1S,4S)-2-(cyclopentanecarbonyl…

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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) 2.79 9.35 -51.23 2 6 1 66 450.619 5 ↓
Hi High (pH 8-9.5) 2.79 8.38 -12.51 1 6 0 62 449.611 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Beta defensins
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.