UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [2-methoxy-4-(4-oxo-3H-benzothiopheno[2,3-d]pyrimidin-2-yl)phenyl] [2-methoxy-4-(4-oxo-3H-benzothio…

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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) 6.04 14.02 -14.78 1 6 0 81 486.593 5 ↓

Analogs

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Popular Name: 2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-3H-benzothiopheno[2,3-d]pyrimidin-4-one 2-[(3-oxo-[1,2,4]triazolo[4,3-a]…

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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) 2.29 8.57 -21.49 1 7 0 85 349.375 2 ↓

Analogs

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Popular Name: (2S)-2-[5-[(2-amino-4-oxo-3H-benzothiopheno[2,3-d]pyrimidin-5-yl)methylamino]-1-oxo-isoindolin-2-yl] (2S)-2-[5-[(2-amino-4-oxo-3H-ben…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 170 0.26 Binding ≤ 10μM
DYR-2-E Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic Eukaryotes 100 0.27 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.29 Binding ≤ 10μM
E2QDN0-1-B Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase) (cluster #1 Of 1), Bacterial Bacteria 50 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 10 0.31 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 100 0.27 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 34 0.29 Binding ≤ 1μM
E2QDN0_ECOLX E2QDN0 Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase), Ecolx 50 0.28 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 10 0.31 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 100 0.27 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 34 0.29 Binding ≤ 10μM
E2QDN0_ECOLX E2QDN0 Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase), Ecolx 50 0.28 Binding ≤ 10μM

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) -0.37 11.06 -138.58 4 11 -2 184 505.512 8 ↓
Lo Low (pH 4.5-6) -0.37 8.93 -77.74 5 11 -1 182 506.52 8 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-benzothiopheno[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentaned (2S)-2-[[4-[(2-amino-4-oxo-3H-be…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 90 0.28 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 68 0.29 Binding ≤ 10μM
E2QDN0-1-B Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase) (cluster #1 Of 1), Bacterial Bacteria 17 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 140 0.27 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 90 0.28 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 68 0.29 Binding ≤ 1μM
E2QDN0_ECOLX E2QDN0 Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase), Ecolx 17 0.31 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 140 0.27 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 90 0.28 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 68 0.29 Binding ≤ 10μM
E2QDN0_ECOLX E2QDN0 Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase), Ecolx 17 0.31 Binding ≤ 10μM

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) -0.18 8.79 -125.48 5 11 -2 193 493.501 9 ↓
Lo Low (pH 4.5-6) -0.18 6.77 -69.36 6 11 -1 190 494.509 9 ↓

Parameters Provided:

ring.id = 242646
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 242646 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=242646&filter.purchasability=annotated

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