UCSF

ZINC38311887

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 14th, 2010 22 No

Popular Name: (2S)-N1,N1-diethylhexadecane-1,2-diamine (2S)-N1,N1-diethylhexadecane-1,2…

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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) 6.95 13.33 -115.25 4 2 2 32 314.602 17 ↓
Mid Mid (pH 6-8) 6.95 12.95 -30.91 3 2 1 30 313.594 17 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA21B-1-E Phospholipase A2 Group 1B (cluster #1 Of 3), Eukaryotic Eukaryotes 9500 0.32 Binding ≤ 10μM
PA2GA-2-E Phospholipase A2, Membrane Associated (cluster #2 Of 3), Eukaryotic Eukaryotes 5600 0.33 Binding ≤ 10μM
Q6UB75-1-E Group VII Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.35 Binding ≤ 10μM
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 7000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q6UB75_PIG Q6UB75 Group VII Phospholipase A2, Pig 3600 0.35 Binding ≤ 10μM
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 9500 0.32 Binding ≤ 10μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 5600 0.33 Binding ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 7000 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodelling of PC
Acyl chain remodelling of PE
Acyl chain remodelling of PG
Acyl chain remodelling of PI
Acyl chain remodelling of PS
Synthesis of PA

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