UCSF

ZINC08437745

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2006 4 No

Popular Name: Thiocarbamide Thiocarbamide

Find On: PubMed — Wikipedia — Google

CAS Number: 62-56-6

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) -0.46 -1.02 -13.38 4 2 0 52 76.124 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 171 - 175 Acros Organics
Melting_Point 172-178? Alfa-Aesar
Melting_Point 172-178° Alfa-Aesar
Melting_Point 175-178? Alfa-Aesar
Melting_Point 175-178° Alfa-Aesar
UniProt Database Links DESA3_MYCTU; ETHA_MYCBO; ETHA_MYCS2; ETHA_MYCTU; FMO2_MOUSE; PAD_PORGI ChEBI
Patent Database Links EP0816309; EP0842937; EP0881219; EP0897914; EP0936216; EP0985670; EP1000939; EP1055683; EP1078923; EP1151997; EP1214933; EP1270566; EP1285909; EP1348433; EP1388529; EP1391455; EP1394242; EP1411046; EP1422218; EP1447666; EP1454906; EP1495750; EP1502569; EP ChEBI
H phrase H351: Suspected of causing cancer Acros Organics
H phrase H351: Suspected of causing cancer; H411: Toxic to aquatic life with long lasting effects; H361d: Suspected of damaging the unborn child; H302: Harmful if swallowed Acros Organics
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; P310: Immediately call a POISON CENTER or doctor/physician; P281: Use personal protective equipment as required; P304 + P340: IF INHALED: Remove victim to fresh air and keep Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R40: Limited evidence of a carcinogenic effect.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.; R63: Possible risk of harm to the unborn child. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves. Acros Organics
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATM-2-E Serine-protein Kinase ATM (cluster #2 Of 2), Eukaryotic Eukaryotes 200 2.34 Binding ≤ 10μM
ATR-2-E Serine-protein Kinase ATR (cluster #2 Of 2), Eukaryotic Eukaryotes 200 2.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATM_HUMAN Q13315 Serine-protein Kinase ATM, Human 200 2.34 Binding ≤ 1μM
ATR_HUMAN Q13535 Serine-protein Kinase ATR, Human 200 2.34 Binding ≤ 1μM
ATM_HUMAN Q13315 Serine-protein Kinase ATM, Human 200 2.34 Binding ≤ 10μM
ATR_HUMAN Q13535 Serine-protein Kinase ATR, Human 200 2.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
ATM mediated phosphorylation of repair proteins
ATM mediated response to DNA double-strand break
Autodegradation of the E3 ubiquitin ligase COP1
DNA Damage/Telomere Stress Induced Senescence
G2/M DNA damage checkpoint
Meiotic recombination
Meiotic synapsis
Recruitment of repair and signaling proteins to double-strand breaks
Regulation of HSF1-mediated heat shock response
Regulation of the Fanconi anemia pathway
Stabilization of p53
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A

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

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