UCSF

ZINC19217280

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2008 35 Yes

Popular Name: CB-3717 CB-3717

Find On: PubMed — Wikipedia — Google

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) -0.82 10.16 -129.42 4 11 -2 184 475.461 10 ↓
Hi High (pH 8-9.5) -0.36 8.12 -191.26 3 11 -3 187 474.453 10 ↓
Lo Low (pH 4.5-6) -0.82 8.22 -71.83 5 11 -1 182 476.469 10 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.04e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C3SWJ7-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 19 0.31 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 22 0.31 Binding ≤ 10μM
E2QDN0-1-B Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase) (cluster #1 Of 1), Bacterial Bacteria 48 0.29 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 90 0.28 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 95 0.28 Binding ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 72 0.29 Binding ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 430 0.25 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.28 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.28 Binding ≤ 10μM
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.21 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 360 0.26 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 360 0.26 Binding ≤ 10μM
Z100337-1-O W1-L2 (cluster #1 Of 1), Other Other 440 0.25 Functional ≤ 10μM
Z50266-1-O Enterococcus Faecium (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 750 0.24 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 5 0.33 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 60 0.29 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7000 0.21 Functional ≤ 10μM
Z80443-1-O S180 (Sarcoma Cells) (cluster #1 Of 1), Other Other 1730 0.23 Functional ≤ 10μM
Z80830-1-O Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other Other 1820 0.23 Functional ≤ 10μM
Z80860-1-O GC3/M Cell Line (cluster #1 Of 1), Other Other 2130 0.23 Functional ≤ 10μM
Z80862-1-O GC3/MTK- Cell Line (cluster #1 Of 1), Other Other 1400 0.23 Functional ≤ 10μM
Z80890-1-O H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other Other 2000 0.23 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 5500 0.21 Functional ≤ 10μM
Z81221-1-O Lymphoma Cell Line (cluster #1 Of 1), Other Other 560 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 22 0.31 Binding ≤ 1μM
DYR_MOUSE P00375 Dihydrofolate Reductase, Mouse 14 0.31 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 300 0.26 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 75 0.28 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 220 0.27 Binding ≤ 1μM
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 60 0.29 Binding ≤ 1μM
C3SWJ7_ECOLX C3SWJ7 Thymidylate Synthase, Ecolx 19 0.31 Binding ≤ 1μM
TYSY_RAT P45352 Thymidylate Synthase, Rat 360 0.26 Binding ≤ 1μM
TYSY_ECOLI P0A884 Thymidylate Synthase, Ecoli 19 0.31 Binding ≤ 1μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 1000 0.24 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 10 0.32 Binding ≤ 1μM
E2QDN0_ECOLX E2QDN0 Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase), Ecolx 48 0.29 Binding ≤ 1μM
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 22 0.31 Binding ≤ 10μM
DYR_MOUSE P00375 Dihydrofolate Reductase, Mouse 14 0.31 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 1900 0.23 Binding ≤ 10μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 75 0.28 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 220 0.27 Binding ≤ 10μM
PUR2_MOUSE Q64737 GAR Transformylase, Mouse 6000 0.21 Binding ≤ 10μM
TYSY_ECOLI P0A884 Thymidylate Synthase, Ecoli 19 0.31 Binding ≤ 10μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 1000 0.24 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 10 0.32 Binding ≤ 10μM
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 60 0.29 Binding ≤ 10μM
C3SWJ7_ECOLX C3SWJ7 Thymidylate Synthase, Ecolx 19 0.31 Binding ≤ 10μM
TYSY_RAT P45352 Thymidylate Synthase, Rat 360 0.26 Binding ≤ 10μM
E2QDN0_ECOLX E2QDN0 Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase), Ecolx 48 0.29 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 720 0.25 Functional ≤ 10μM
Z80830 Z80830 Ehrlich (Ehrlich Ascites Carcinoma Cells) 1820 0.23 Functional ≤ 10μM
Z50266 Z50266 Enterococcus Faecium 0.13 0.40 Functional ≤ 10μM
Z80860 Z80860 GC3/M Cell Line 2130 0.23 Functional ≤ 10μM
Z80862 Z80862 GC3/MTK- Cell Line 1400 0.23 Functional ≤ 10μM
Z80890 Z80890 H350.3 (MTX-resistant Reuber Hepatoma Cells) 2000 0.23 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 5.29 0.33 Functional ≤ 10μM
Z81133 Z81133 L1210 (1565) 3600 0.22 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3400 0.22 Functional ≤ 10μM
Z50362 Z50362 Lactobacillus Casei 0.4 0.38 Functional ≤ 10μM
Z81221 Z81221 Lymphoma Cell Line 560 0.25 Functional ≤ 10μM
Z80443 Z80443 S180 (Sarcoma Cells) 1.97 0.35 Functional ≤ 10μM
Z100337 Z100337 W1-L2 440 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Metabolism of folate and pterines
Purine ribonucleoside monophosphate biosynthesis
Pyrimidine biosynthesis
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation

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

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