UCSF

ZINC03861782

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 28 Yes

Popular Name: OCHRATOXIN A OCHRATOXIN A

Find On: PubMed — Wikipedia — Google

CAS Number: 303-47-9

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) 1.74 9.64 -59.12 2 7 -1 116 402.81 5 ↓

Vendor Notes

Note Type Comments Provided By
H phrase H351: Suspected of causing cancer Acros Organics
H phrase H351: Suspected of causing cancer; H300: Fatal if swallowed; H319: Causes serious eye irritation; H361d: Suspected of damaging the unborn child; H330: Fatal if inhaled Acros Organics
UniProt Database Links NPT4_HUMAN; S22A7_MOUSE; S22A8_RAT; S22AK_MOUSE ChEBI
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P281: Use personal protective equipment as required Acros Organics
R phrase R26/28: Very toxic by inhalation and if swallowed.; R36: Irritating to eyes.; R40: Limited evidence of a carcinogenic effect.; R63: Possible risk of harm to the unborn child. Acros Organics
R phrase R28: Very toxic if swallowed. Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water. Acros Organics
Hazard T+: Very toxic Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22A6-1-E Solute Carrier Family 22 Member 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6310 0.26 Binding ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 60 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S22A6_MOUSE Q8VC69 Solute Carrier Family 22 Member 6, Mouse 6200 0.26 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 300 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Organic anion transport

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