UCSF

ZINC00056509

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 21 Yes

Popular Name: Nocodazole Nocodazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 31430-18-9 , [31430-18-9]

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) 2.96 4.96 -14.18 2 6 0 87 301.327 3 ↓
Ref Reference (pH 7) 2.96 4.96 -10.99 2 6 0 87 301.327 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.85e-02 g/l DrugBank-experimental
Mp [°C] 300 - 305 Acros Organics
Therapy antineoplastic, antimitotic SMDC Iconix
UniProt Database Links CEP72_HUMAN; CEP72_MOUSE; LATS2_HUMAN; LATS2_MOUSE; LTE1_YEAST; MAP6_RAT ChEBI
Patent Database Links EP1967189; US2006014755; US2006069103; US2006223760; US2007191369; US2007213312; US2007253899; US2007254853; US2008226622; US2008255073; US2008292585; WO2006086484; WO2006128120; WO2007123892; WO2007130037; WO2008134088 ChEBI
H phrase H341: Suspected of causing genetic defects Acros Organics
H phrase H341: Suspected of causing genetic defects; H332: Harmful if inhaled; H312: Harmful in contact with skin; H315: Causes skin irritation; H302: Harmful if swallowed; H371: May cause damage to organs; H319: Causes serious eye irritation; H361d: Suspected of Acros Organics
Target Microtubule Associated Selleck Chemicals
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; P281: Use personal protective equipment as required; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P301+ 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.; R36/37/38: Irritating to eyes, respiratory system and skin.; R63: Possible risk of harm to the unborn child.; R68: Possible risks of irreversible effects. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase 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. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBA1A-2-E Tubulin Alpha-3 Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5700 0.35 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 760 0.41 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 760 0.41 Functional ≤ 10μM
Z101973-1-O Paracentrotus Lividus (cluster #1 Of 1), Other Other 5 0.55 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.33 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 33 0.50 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 100 0.47 Functional ≤ 10μM
Z80186-10-O K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other Other 82 0.47 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 90 0.47 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 80 0.47 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 70 0.48 Functional ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 110 0.46 Functional ≤ 10μM
Z80466-4-O SF268 (cluster #4 Of 4), Other Other 300 0.43 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 80 0.47 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 120 0.46 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 87 0.47 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 173 0.45 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 68 0.48 Functional ≤ 10μM
Z81054-2-O SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other Other 300 0.43 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 140 0.46 Functional ≤ 10μM
Z81187-1-O LT12 Tumor Cell Line (cluster #1 Of 1), Other Other 50 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 5700 0.35 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 106.5 0.46 Functional ≤ 10μM
Z80035 Z80035 B16 (Melanoma Cells) 100 0.47 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 173 0.45 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 33 0.50 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 82 0.47 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 140 0.46 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 38 0.49 Functional ≤ 10μM
Z81187 Z81187 LT12 Tumor Cell Line 300 0.43 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 150 0.45 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 170 0.45 Functional ≤ 10μM
Z80364 Z80364 P388/ADR (Lymphoma Cells) 50 0.49 Functional ≤ 10μM
Z101973 Z101973 Paracentrotus Lividus 10 0.53 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.33 Functional ≤ 10μM
Z80427 Z80427 RKO (Colon Carcinoma) 110 0.46 Functional ≤ 10μM
Z81054 Z81054 SF-268 (Glioblastoma Cells) 300 0.43 Functional ≤ 10μM
Z80466 Z80466 SF268 300 0.43 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 170 0.45 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 120 0.46 Functional ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 760 0.41 Functional ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 760 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Formation of tubulin folding intermediates by CCT/TriC
Gap junction assembly
Kinesins
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MHC class II antigen presentation
Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane
Mitotic Prometaphase
Post-chaperonin tubulin folding pathway
Prefoldin mediated transfer of substrate to CCT/TriC
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Recycling pathway of L1
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
Separation of Sister Chromatids
Translocation of GLUT4 to the plasma membrane

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

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