UCSF

ZINC26145327

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 43 No

Popular Name: (3S)-3-[[1-(4-guanidinobenzoyl)piperidine-4-carbonyl]amino]-4-[[(1R)-2-hydroxy-1-(1H-indol-3-ylmethy (3S)-3-[[1-(4-guanidinobenzoyl)p…

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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) -1.94 8.13 -134.49 8 14 -1 238 590.617 12 ↓
Mid Mid (pH 6-8) -2.07 7.67 -130.75 7 14 -2 239 589.609 11 ↓
Lo Low (pH 4.5-6) -1.94 7 -104.23 9 14 0 235 591.625 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 4600 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 4600 0.17 Functional ≤ 10μM

Rings

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

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