UCSF

ZINC40899370

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 30 Yes

Popular Name: (2R)-N2-[(4-chlorophenyl)methyl]-N2-methyl-N1-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxami (2R)-N2-[(4-chlorophenyl)methyl]…

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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) 4.40 11.05 -18.52 1 5 0 53 439.865 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR1-1-E C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.32 Binding ≤ 10μM
CCR1-1-E C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 140 0.32 Binding ≤ 1μM
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 140 0.32 Binding ≤ 10μM
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 22 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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