UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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) 4.28 11.21 -16.56 2 5 0 61 431.511 5 ↓

Analogs

35706679
35706679

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-(p-anisoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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) 4.17 11.45 -14.41 2 6 0 71 443.547 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(2-chlorobenzoyl)amino]-2-(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) 4.75 11.65 -18.33 2 5 0 61 447.966 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(4-chlorobenzoyl)amino]-2-(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) 4.79 -1.28 -13.79 2 5 0 61 447.966 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-[(3-nitrobenzoyl)amino]benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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) 4.05 11.8 -25.52 2 8 0 107 458.518 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-(p-toluoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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) 4.57 -0.81 -13.99 2 5 0 61 427.548 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-(o-toluoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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) 4.52 -0.88 -14.07 2 5 0 61 427.548 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,5-dimethoxybenzoyl)amino]-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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) 4.16 9.79 -17.38 2 7 0 80 473.573 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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) 4.26 12.21 -16.24 2 5 0 61 431.511 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(3-bromobenzoyl)amino]-2-(3,4…

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) 4.90 11.77 -14.53 2 5 0 61 492.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(4-bromobenzoyl)amino]-2-(3,4…

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) 4.93 11.77 -16.02 2 5 0 61 492.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(isopropylcarbamoyl)phenyl]-4-methyl-3-nitro-benzamide N-[4-(3,4-dihydro-1H-isoquinolin…

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) 4.45 -0.42 -21.65 2 8 0 107 472.545 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-(m-anisoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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) 4.15 10.45 -19.53 2 6 0 71 443.547 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethylbenzoyl)amino]-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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) 5.03 12.59 -15.83 2 5 0 61 441.575 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(2-bromobenzoyl)amino]-2-(3,4…

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) 4.88 11.76 -17.9 2 5 0 61 492.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-(o-anisoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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) 4.67 11.61 -21.53 2 6 0 71 443.547 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(3-chlorobenzoyl)amino]-2-(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) 4.77 11.67 -14.64 2 5 0 61 447.966 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,6-dimethoxybenzoyl)amino]-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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) 4.13 -1.26 -18.14 2 7 0 79 473.573 7 ↓

Parameters Provided:

ring.id = 632
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 = 632 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=632&filter.purchasability=annotated

Embed Link to Results