UCSF

ZINC06411540

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 27th, 2006 22 Yes

Popular Name: KAEMPFERIDE KAEMPFERIDE

Find On: PubMed — Wikipedia — Google

CAS Number: 491-54-3

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) 2.71 1.23 -17.9 3 6 0 100 300.266 2 ↓
Hi High (pH 8-9.5) 2.71 2.24 -58.82 2 6 -1 103 299.258 2 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 228-230 C Indofine
MP 228-230o C Indofine
MP 228o C Indofine
Patent Database Links EP1847265 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.48 Binding ≤ 10μM
MDR3-2-E P-glycoprotein 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.34 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 88 0.45 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 509 0.40 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.52 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 25 0.48 Binding ≤ 1μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 25 0.48 Binding ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 4500 0.34 Binding ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 300 0.42 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 3000 0.35 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 6 0.52 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
Endogenous sterols
Methylation
PPARA activates gene expression
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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

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