UCSF

ZINC01077916

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2004 13 Yes

Popular Name: 4-Imidazol-1-ylmethylphenylamine 4-Imidazol-1-ylmethylphenylamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 56643-85-7 , [56643-85-7]

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) 0.67 5.64 -7.91 2 3 0 44 173.219 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 125 - 127 Enamine Building Blocks
MP 125...127 Enamine Building Blocks
Mp [°C] 128 - 130 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Hazard C: Corrosive Acros Organics
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H302: Harmful if swallowed; H314: Causes severe skin burns and eye damage; H332: Harmful if inhaled; H318: Causes serious eye damage Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R34: Causes burns. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, s Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 236 0.71 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 234.422882 0.71 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1000 0.65 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 234.422882 0.71 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1000 0.65 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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

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