UCSF

ZINC56824194

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 42 No

Popular Name: [(1R,2S,4S,5R)-2,4-diguanidino-5-[(4-guanidinophenyl)carbamoyloxy]cyclohexyl] [(1R,2S,4S,5R)-2,4-diguanidino-5…

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Annotations

Vendors

    None

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) -1.08 3.2 -213.59 22 18 4 331 586.662 14 ↓
Hi High (pH 8-9.5) -1.21 2.68 -155.42 21 18 3 332 585.654 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FURIN-2-E Furin (cluster #2 Of 2), Eukaryotic Eukaryotes 812 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FURIN_HUMAN P09958 Furin, Human 812 0.20 Binding ≤ 1μM
FURIN_HUMAN P09958 Furin, Human 812 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Collagen degradation
Elastic fibre formation
NGF processing
Pre-NOTCH Processing in Golgi
Removal of aminoterminal propeptides from gamma-carboxylated proteins
Signaling by NODAL
Signaling by PDGF
Synthesis and processing of ENV and VPU
TGF-beta receptor signaling activates SMADs
Uptake and function of anthrax toxins

Rings

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

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