UCSF

ZINC26146579

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 46 No

Popular Name: (2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[4-[4-(2-methylimidazol-1-yl)butyl] (2S)-6-amino-N-(2-cyclohexylethy…

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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) 3.81 11.02 -87.89 8 10 2 154 640.914 21 ↓
Mid Mid (pH 6-8) 3.81 10.53 -59.24 7 10 1 153 639.906 21 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMT1-1-E Peptide N-myristoyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 490 0.19 Binding ≤ 10μM
NMT2-1-E Peptide N-myristoyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 490 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMT1_HUMAN P30419 Peptide N-myristoyltransferase 1, Human 130 0.21 Binding ≤ 1μM
NMT2_HUMAN O60551 Peptide N-myristoyltransferase 2, Human 130 0.21 Binding ≤ 1μM
NMT1_HUMAN P30419 Peptide N-myristoyltransferase 1, Human 130 0.21 Binding ≤ 10μM
NMT2_HUMAN O60551 Peptide N-myristoyltransferase 2, Human 130 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation, myristolyation of BID and translocation to mitochondria
Inactivation, recovery and regulation of the phototransduction cascade
Late Phase of HIV Life Cycle
Membrane binding and targetting of GAG proteins

Rings

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