UCSF

ZINC38141396

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 4th, 2010 24 No

Popular Name: Mitomycin C Mitomycin C

Find On: PubMed — Wikipedia — Google

CAS Number: 50-07-7

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) -1.23 -4.19 -10.5 4 9 0 145 334.332 4 ↓
Mid Mid (pH 6-8) -1.23 -4.19 -11.87 4 9 0 145 334.332 4 ↓

Vendor Notes

Note Type Comments Provided By
Indications anticancer KeyOrganics Bioactives
PUBCHEM_PATENT_ID EP0000199A1; EP0000889A1; EP0008021A1; EP0167825A2; EP0190050A2; EP0190050B1; EP0224885A1; EP0232788A1; EP0236124A2; EP0236124B1; EP0242160A2; EP0282057A2; EP0291151A1; EP0294828A2; EP0294828B1; EP0300294B1; EP0307179A2; EP0328121A1; EP0372137A1; EP041114 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 500 0.37 Functional ≤ 10μM
Z80017-1-O A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 60 0.42 Functional ≤ 10μM
Z80055-1-O CAKI-1 (Kidney Carcinoma Cells) (cluster #1 Of 2), Other Other 40 0.43 Functional ≤ 10μM
Z80089-1-O CHO-AA8 (cluster #1 Of 2), Other Other 1 0.53 Functional ≤ 10μM
Z80114-1-O Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other Other 450 0.37 Functional ≤ 10μM
Z80115-1-O DC3F (cluster #1 Of 1), Other Other 82 0.41 Functional ≤ 10μM
Z80117-1-O DC3F/AD-II (cluster #1 Of 2), Other Other 110 0.41 Functional ≤ 10μM
Z80125-8-O DU-145 (Prostate Carcinoma) (cluster #8 Of 9), Other Other 170 0.39 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 50 0.43 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 99 0.41 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 470 0.37 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 90 0.41 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 960 0.35 Functional ≤ 10μM
Z80244-3-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other Other 270 0.38 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 51 0.43 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 535 0.37 Functional ≤ 10μM
Z80367-1-O P388/S (cluster #1 Of 1), Other Other 48 0.43 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1500 0.34 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 200 0.39 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 993 0.35 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 200 0.39 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 7 0.48 Functional ≤ 10μM
Z80647-1-O 833K Cell Line (cluster #1 Of 1), Other Other 328 0.38 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4500 0.31 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 400 0.37 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 40 0.43 Functional ≤ 10μM
Z80776-1-O Clone 62 Cell Line (cluster #1 Of 1), Other Other 1500 0.34 Functional ≤ 10μM
Z80888-1-O H2987 Cell Line (cluster #1 Of 1), Other Other 1600 0.34 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 1700 0.34 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 10 0.47 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 5400 0.31 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 50 0.43 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 600 0.36 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 810 0.36 Functional ≤ 10μM
Z81264-1-O V79 (Lung Fibroblasts) (cluster #1 Of 2), Other Other 800 0.36 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 70 0.42 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 4030 0.31 ADME/T ≤ 10μM
Z81264-1-O V79 (Lung Fibroblasts) (cluster #1 Of 2), Other Other 400 0.37 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80647 Z80647 833K Cell Line 328 0.38 Functional ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 100 0.41 Functional ≤ 10μM
Z80017 Z80017 A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) 60 0.42 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 240 0.39 Functional ≤ 10μM
Z80055 Z80055 CAKI-1 (Kidney Carcinoma Cells) 251 0.39 Functional ≤ 10μM
Z80768 Z80768 CH1 (Ovarian Carcinoma Cells) 40 0.43 Functional ≤ 10μM
Z80089 Z80089 CHO-AA8 1.08 0.52 Functional ≤ 10μM
Z80776 Z80776 Clone 62 Cell Line 1500 0.34 Functional ≤ 10μM
Z80114 Z80114 Daudi (Burkitts Lymphoma Cells) 450 0.37 Functional ≤ 10μM
Z80115 Z80115 DC3F 82 0.41 Functional ≤ 10μM
Z80117 Z80117 DC3F/AD-II 110 0.41 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 170 0.39 Functional ≤ 10μM
Z80888 Z80888 H2987 Cell Line 1600 0.34 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 70 0.42 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1100 0.35 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 270 0.38 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1500 0.34 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 500 0.37 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2100 0.33 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1 0.53 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 400 0.37 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 1500 0.34 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1200 0.35 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 270 0.38 Functional ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 1700 0.34 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 3000 0.32 Functional ≤ 10μM
Z80364 Z80364 P388/ADR (Lymphoma Cells) 535 0.37 Functional ≤ 10μM
Z80367 Z80367 P388/S 48 0.43 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 140 0.40 Functional ≤ 10μM
Z80433 Z80433 RPMI-8226 (Multiple Myeloma Cells) 200 0.39 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 993 0.35 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 180 0.39 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 7 0.48 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 400 0.37 Functional ≤ 10μM
Z81264 Z81264 V79 (Lung Fibroblasts) 800 0.36 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 10 0.47 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 4030 0.31 ADME/T ≤ 10μM
Z81264 Z81264 V79 (Lung Fibroblasts) 400 0.37 ADME/T ≤ 10μM

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