UCSF

ZINC13579788

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 33 Yes

Popular Name: N-[[(3R)-1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]ACETYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER TRIFLUOROACETATE N-[[(3R)-1-(AMINOIMINOMETHYL)-3-…

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CAS Number: 193744-04-6

Other Names:

MFCD08703086

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) 2.65 13.26 -36.13 5 7 1 110 447.559 8 ↓
Ref Reference (pH 7) 2.84 11.39 -31.85 5 7 1 114 447.559 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IL2-1-E Interleukin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.23 Binding ≤ 10μM
IL2RA-1-E Interleukin-2 Receptor Alpha Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IL2_MOUSE P04351 Interleukin-2, Mouse 3000 0.23 Binding ≤ 10μM
IL2RA_MOUSE P01590 Interleukin-2 Receptor Alpha Chain, Mouse 6000 0.22 Binding ≤ 10μM
IL2RA_HUMAN P01589 Interleukin-2 Receptor Alpha Chain, Human 3000 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interleukin receptor SHC signaling
Interleukin-2 signaling

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