UCSF

ZINC13676672

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 32 No

Popular Name: (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphen (E)-2-cyano-N-[2-[[(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) 0.74 -2.16 -22.99 6 10 0 187 434.408 7 ↓

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 5100 0.23 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 500 0.28 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 500 0.28 Binding ≤ 1μM
DYN1_HUMAN Q05193 Dynamin-1, Human 5100 0.23 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 500 0.28 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 10000 0.22 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive PI3K/AKT Signaling in Cancer
EGFR downregulation
EGFR interacts with phospholipase C-gamma
EGFR Transactivation by Gastrin
EPH-ephrin mediated repulsion of cells
Formation of annular gap junctions
GAB1 signalosome
Gap junction degradation
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
MHC class II antigen presentation
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
PLCG1 events in ERBB2 signaling
Recycling pathway of L1
Retrograde neurotrophin signalling
SHC1 events in EGFR signaling
SHC1 events in ERBB2 signaling
Signal transduction by L1
Signaling by constitutively active EGFR
Signaling by EGFR
Signaling by ERBB2
Signaling by ERBB4
Toll Like Receptor 4 (TLR4) Cascade

Rings

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

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