UCSF

ZINC13676723

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 38 No

Popular Name: (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enoyl]amino]butyl]-3-(3,4-di (E)-2-cyano-N-[4-[[(E)-2-cyano-3…

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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) 1.31 -0.82 -23.81 6 12 0 205 522.514 11 ↓
Hi High (pH 8-9.5) 1.31 0.11 -64.43 5 12 -1 208 521.506 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYN1-2-E Dynamin-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYN1_HUMAN Q05193 Dynamin-1, Human 8000 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
EPH-ephrin mediated repulsion of cells
Formation of annular gap junctions
Gap junction degradation
MHC class II antigen presentation
Recycling pathway of L1
Retrograde neurotrophin signalling
Toll Like Receptor 4 (TLR4) Cascade

Rings

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

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