UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)thiazole 2-methyl-4-(2,3,4,5-tetrahydro-1…

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) 1.70 6.77 -44.64 2 3 1 33 260.386 2 ↓
Hi High (pH 8-9.5) 1.70 5.52 -6.86 1 3 0 28 259.378 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)thiazole 4-(2,3,4,5-tetrahydro-1,4-benzod…

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) 1.98 5.65 -39.06 2 3 1 33 246.359 2 ↓
Hi High (pH 8-9.5) 1.98 4.38 -6.34 1 3 0 28 245.351 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)thiazole 2-propyl-4-(2,3,4,5-tetrahydro-1…

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) 2.77 8.29 -44.22 2 3 1 33 288.44 4 ↓
Hi High (pH 8-9.5) 2.77 7.04 -6.45 1 3 0 28 287.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)thiazole 2-ethyl-4-(2,3,4,5-tetrahydro-1,…

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) 2.27 7.52 -44.38 2 3 1 33 274.413 3 ↓
Hi High (pH 8-9.5) 2.27 6.27 -6.66 1 3 0 28 273.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)thiazol-2-yl]acetamide N-[4-(2,3,4,5-tetrahydro-1,4-ben…

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) 1.32 6.06 -49.25 3 5 1 62 303.411 3 ↓
Hi High (pH 8-9.5) 1.32 4.81 -10.94 2 5 0 57 302.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-tert-butyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)thiazole 2-tert-butyl-4-(2,3,4,5-tetrahyd…

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) 3.42 8.62 -43.69 2 3 1 33 302.467 3 ↓
Hi High (pH 8-9.5) 3.42 7.37 -6.29 1 3 0 28 301.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)thiazole 2-isopropyl-4-(2,3,4,5-tetrahydr…

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) 2.75 8.14 -44.43 2 3 1 33 288.44 3 ↓
Hi High (pH 8-9.5) 2.75 6.89 -6.56 1 3 0 28 287.432 3 ↓

Parameters Provided:

ring.id = 280336
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 = 280336 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=280336&filter.purchasability=annotated

Embed Link to Results