UCSF

ZINC14951858

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 13 No

Popular Name: Mitoguazone Mitoguazone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 24968-67-0 , 459-86-9 , [459-86-9]

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) -1.84 0.92 -34.14 9 8 1 150 185.215 5 ↓
Ref Reference (pH 7) -1.84 1.62 -39.42 9 8 1 150 185.215 5 ↓
Ref Reference (pH 7) -1.84 1.08 -37.47 9 8 1 150 185.215 5 ↓
Hi High (pH 8-9.5) -1.84 0.96 -17.76 8 8 0 149 184.207 5 ↓
Hi High (pH 8-9.5) -1.84 0.93 -11.72 8 8 0 149 184.207 5 ↓
Hi High (pH 8-9.5) -1.84 1.63 -13.38 8 8 0 149 184.207 5 ↓
Hi High (pH 8-9.5) -1.84 1.1 -12.14 8 8 0 149 184.207 5 ↓
Mid Mid (pH 6-8) -1.97 1.08 -38.33 9 8 1 153 185.215 4 ↓
Mid Mid (pH 6-8) -1.97 0.87 -12.62 8 8 0 151 184.207 4 ↓
Mid Mid (pH 6-8) -1.97 0.99 -12.65 8 8 0 151 184.207 4 ↓
Mid Mid (pH 6-8) -1.97 0.83 -13.48 8 8 0 151 184.207 4 ↓
Mid Mid (pH 6-8) -1.97 1.13 -11.81 8 8 0 151 184.207 4 ↓
Mid Mid (pH 6-8) -1.97 0.84 -12.13 8 8 0 151 184.207 4 ↓
Mid Mid (pH 6-8) -1.97 1.21 -11.31 8 8 0 151 184.207 4 ↓
Mid Mid (pH 6-8) -1.97 1.61 -11.54 8 8 0 151 184.207 4 ↓
Mid Mid (pH 6-8) -1.97 1.58 -12.92 8 8 0 151 184.207 4 ↓
Lo Low (pH 4.5-6) -1.84 1.65 -82.32 10 8 2 152 186.223 5 ↓
Lo Low (pH 4.5-6) -1.84 0.93 -79.54 10 8 2 152 186.223 5 ↓
Lo Low (pH 4.5-6) -1.84 1.13 -79.7 10 8 2 152 186.223 5 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
UniProt Database Links METK2_BRAJU; METK3_BRAJU; METK4_BRAJU; TPO1_YEAST ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABP1-3-E Diamine Oxidase (cluster #3 Of 4), Eukaryotic Eukaryotes 1500 0.63 Binding ≤ 10μM
DCAM-3-E S-adenosylmethionine Decarboxylase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
DCAM-3-E S-adenosylmethionine Decarboxylase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
Q6IMK5-2-E Diamine Oxidase-like Protein 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.62 Binding ≤ 10μM
Q6IMK6-2-E Diamine Oxidase-like Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.62 Binding ≤ 10μM
Z80532-6-O T-24 (Bladder Carcinoma Cells) (cluster #6 Of 6), Other Other 1100 0.64 Functional ≤ 10μM
Z80532-6-O T-24 (Bladder Carcinoma Cells) (cluster #6 Of 6), Other Other 1130 0.64 Functional ≤ 10μM
Z80088-2-O CHO (Ovarian Cells) (cluster #2 Of 3), Other Other 3300 0.59 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DCAM_RAT P17708 S-adenosylmethionine Decarboxylase 1, Rat 1000 0.65 Binding ≤ 1μM
ABP1_RAT P36633 Diamine Oxidase, Rat 1500 0.63 Binding ≤ 10μM
Q6IMK6_RAT Q6IMK6 Diamine Oxidase-like Protein 1, Rat 1900 0.62 Binding ≤ 10μM
Q6IMK5_RAT Q6IMK5 Diamine Oxidase-like Protein 2, Rat 1900 0.62 Binding ≤ 10μM
DCAM_RAT P17708 S-adenosylmethionine Decarboxylase 1, Rat 1400 0.63 Binding ≤ 10μM
Z80532 Z80532 T-24 (Bladder Carcinoma Cells) 1130 0.64 Functional ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 3300 0.59 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of polyamines

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