UCSF

ZINC64559635

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 41 No

Popular Name: N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxy-cyclohexyl]-4-ethoxy-pyrrolidin-3-yl]amino]-2-o N-[2-[[(3S,4S)-1-[4-(1,3-benzodi…

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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) 3.68 7.12 -57.42 4 9 1 111 578.608 9 ↓
Mid Mid (pH 6-8) 3.68 4.7 -16.3 3 9 0 109 577.6 9 ↓

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 10 0.27 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_MOUSE P51683 C-C Chemokine Receptor Type 2, Mouse 9.5 0.27 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.1 0.28 Binding ≤ 1μM
CCR2_MOUSE P51683 C-C Chemokine Receptor Type 2, Mouse 9.5 0.27 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.1 0.28 Binding ≤ 10μM
CCR2_RAT O55193 C-C Chemokine Receptor Type 2, Rat 7300 0.18 Binding ≤ 10μM
CCR2_MOUSE P51683 C-C Chemokine Receptor Type 2, Mouse 7.8 0.28 Functional ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.8 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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