UCSF

ZINC27850400

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 21st, 2009 31 Yes

Popular Name: 2-amino-N-[(1R)-1-(1H-indol-3-ylmethyl)-2-oxo-2-(4-phenylbutylamino)ethyl]-2-methyl-propanamide 2-amino-N-[(1R)-1-(1H-indol-3-yl…

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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) 3.28 8.81 -61.17 6 6 1 102 421.565 10 ↓
Hi High (pH 8-9.5) 3.28 8.55 -19.6 5 6 0 100 420.557 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 700 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 700 0.28 Functional ≤ 10μM

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