UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11990283
11990283
6166511
6166511
6166514
6166514

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl]-N-[(2-oxoindolin- (2S)-2-[(7R)-7-methyl-4-oxo-5,6,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.13 7.78 -22.93 2 8 0 109 435.509 3 ↓
Hi High (pH 8-9.5) 3.59 5.9 -60.35 1 8 -1 112 434.501 3 ↓
Hi High (pH 8-9.5) 3.59 6.17 -47.38 1 8 -1 112 434.501 3 ↓

Analogs

11990282
11990282
6166511
6166511
6166514
6166514

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl]-N-[(2-oxoindolin- (2S)-2-[(7S)-7-methyl-4-oxo-5,6,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.13 7.78 -22.96 2 8 0 109 435.509 3 ↓
Hi High (pH 8-9.5) 3.59 5.9 -60.41 1 8 -1 112 434.501 3 ↓
Hi High (pH 8-9.5) 3.59 6.17 -47.36 1 8 -1 112 434.501 3 ↓

Analogs

11990287
11990287
12374246
12374246
6166395
6166395

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1-ethyl-2-oxo-indolin-3-ylidene)amino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzothioph (2R)-N-[(1-ethyl-2-oxo-indolin-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.58 10.87 -25.74 1 8 0 98 463.563 4 ↓

Analogs

12374246
12374246
11990286
11990286
6166395
6166395

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-ethyl-2-oxo-indolin-3-ylidene)amino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzothioph (2S)-N-[(1-ethyl-2-oxo-indolin-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.58 10.87 -24.98 1 8 0 98 463.563 4 ↓

Analogs

7000481
7000481

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z)-(5-bromo-2-keto-indolin-3-ylidene)amino]-2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiop N-[(Z)-(5-bromo-2-keto-indolin-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.56 8.69 -22.54 2 8 0 109 500.378 3 ↓
Hi High (pH 8-9.5) 4.01 6.95 -48.76 1 8 -1 112 499.37 3 ↓

Analogs

7000481
7000481

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z)-(5-bromo-2-keto-indolin-3-ylidene)amino]-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiop N-[(Z)-(5-bromo-2-keto-indolin-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.56 8.7 -22.52 2 8 0 109 500.378 3 ↓
Hi High (pH 8-9.5) 4.01 6.95 -48.79 1 8 -1 112 499.37 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z)-(1-hexyl-2-keto-indolin-3-ylidene)amino]-2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiop N-[(Z)-(1-hexyl-2-keto-indolin-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.29 14.26 -23.33 1 8 0 98 505.644 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z)-(1-hexyl-2-keto-indolin-3-ylidene)amino]-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiop N-[(Z)-(1-hexyl-2-keto-indolin-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.29 14.26 -23.34 1 8 0 98 505.644 8 ↓

Analogs

11990282
11990282
11990283
11990283

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(Z)-(2-ketoindolin-3-ylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid (2S)-N-[(Z)-(2-ketoindolin-3-yli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.66 7.3 -23.71 2 8 0 109 421.482 3 ↓
Hi High (pH 8-9.5) 3.12 5.71 -48.41 1 8 -1 112 420.474 3 ↓
Hi High (pH 8-9.5) 3.12 5.44 -61.26 1 8 -1 112 420.474 3 ↓

Analogs

11990282
11990282
11990283
11990283

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(Z)-(2-ketoindolin-3-ylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid (2R)-N-[(Z)-(2-ketoindolin-3-yli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.66 7.3 -22.81 2 8 0 109 421.482 3 ↓
Hi High (pH 8-9.5) 3.12 5.7 -48.34 1 8 -1 112 420.474 3 ↓
Hi High (pH 8-9.5) 3.12 5.43 -60.21 1 8 -1 112 420.474 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(Z)-(2-keto-1-propyl-indolin-3-ylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3 (2R)-N-[(Z)-(2-keto-1-propyl-ind…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.61 11.13 -17.49 1 8 0 98 463.563 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(Z)-(2-keto-1-propyl-indolin-3-ylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3 (2S)-N-[(Z)-(2-keto-1-propyl-ind…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.61 11.14 -17.43 1 8 0 98 463.563 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(Z)-(2-keto-1-methyl-indolin-3-ylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3 (2S)-N-[(Z)-(2-keto-1-methyl-ind…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.73 9.43 -17.87 1 8 0 98 435.509 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(Z)-(2-keto-1-methyl-indolin-3-ylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3 (2R)-N-[(Z)-(2-keto-1-methyl-ind…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.73 9.42 -17.77 1 8 0 98 435.509 3 ↓

Analogs

11990286
11990286
11990287
11990287

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl]-N-[(Z)-(2-keto-1 (2S)-2-[(7R)-4-keto-7-methyl-5,6…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.08 11.74 -17 1 8 0 98 477.59 5 ↓

Analogs

8766286
8766286

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z)-(1-hexyl-2-keto-indolin-3-ylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyr N-[(Z)-(1-hexyl-2-keto-indolin-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.81 13.65 -23.77 1 8 0 98 491.617 8 ↓

Parameters Provided:

ring.id = 65926
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 = 65926 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65926&filter.purchasability=annotated

Embed Link to Results