UCSF

ZINC04899446

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 11th, 2006 20 Yes

Popular Name: (S)-N-((S)-1-((2-Amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide (S)-N-((S)-1-((2-Amino-2-oxoethy…

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CAS Numbers: 2002-44-0 , 9083-38-9 , [2002-44-0]

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) -0.93 -6.48 -41.79 6 7 1 117 285.368 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-2-O CCRF-CEM (T-cell Leukemia) (cluster #2 Of 9), Other Other 2600 0.39 Functional ≤ 10μM
DRD2-16-E Dopamine D2 Receptor (cluster #16 Of 24), Eukaryotic Eukaryotes 78 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.1 0.70 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 0.1 0.70 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 0.1 0.70 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.1 0.70 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 2600 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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