UCSF

ZINC43102258

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 35 Yes

Popular Name: N-[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]adamantane-1-carboxamide N-[(1S)-1-[[(1S)-2-amino-1-benzy…

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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) 2.27 7.09 -52.37 9 9 1 165 483.637 12 ↓
Ref Reference (pH 7) 2.14 5.86 -39.87 9 9 1 167 483.637 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KISSR-1-E Metastin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 830 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KISSR_HUMAN Q969F8 Metastin Receptor, Human 830 0.24 Binding ≤ 1μM
KISSR_HUMAN Q969F8 Metastin Receptor, Human 830 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

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

No pre-computed analogs available. Try a structural similarity search.