UCSF

ZINC49802466

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2010 40 No

Popular Name: N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)-4-piperidyl]ethyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(t N-[2-[[(3R)-1-[2-[1-(2,5-difluor…

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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) 3.83 11.34 -63.65 3 7 1 83 567.579 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 1410 0.20 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 10000 0.18 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1410 0.20 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 10000 0.18 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 11 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Beta defensins
Chemokine receptors bind chemokines
G alpha (i) signalling events
Voltage gated Potassium channels

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