UCSF

ZINC26575028

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 51 No

Popular Name: tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-(2-naphthyl)propanoyl]amino]phenyl]m tributyl-[[4-[[(2S)-2-[(N,N'-dic…

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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) 8.98 26.96 -83.11 4 5 2 67 713.048 20 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB2-1-E Bradykinin B2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.20 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 350 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB2_HUMAN P30411 Bradykinin B2 Receptor, Human 60 0.20 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 350 0.18 Binding ≤ 1μM
BKRB2_HUMAN P30411 Bradykinin B2 Receptor, Human 60 0.20 Binding ≤ 10μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 350 0.18 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
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.