UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyanophenyl)-4-cyclopropyl-piperazine-1-carboxamide N-(3-cyanophenyl)-4-cyclopropyl-…

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) 1.68 7.95 -44.45 2 5 1 61 271.344 2 ↓
Mid Mid (pH 6-8) 1.68 5.75 -8.58 1 5 0 59 270.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-4-cyclopropyl-piperazine-1-carboxamide N-(2-chlorophenyl)-4-cyclopropyl…

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) 2.58 8.16 -39.44 2 4 1 37 280.779 2 ↓
Mid Mid (pH 6-8) 2.58 5.97 -6.23 1 4 0 36 279.771 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-N-(3-methoxyphenyl)piperazine-1-carboxamide 4-cyclopropyl-N-(3-methoxyphenyl…

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 6.87 -42.21 2 5 1 46 276.36 3 ↓
Mid Mid (pH 6-8) 1.98 4.66 -8.24 1 5 0 45 275.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-cyanophenyl)-4-cyclopropyl-piperazine-1-carboxamide N-(4-cyanophenyl)-4-cyclopropyl-…

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 7.96 -47.35 2 5 1 61 271.344 2 ↓
Mid Mid (pH 6-8) 1.70 5.77 -10.33 1 5 0 59 270.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-4-cyclopropyl-piperazine-1-carboxamide N-(4-chlorophenyl)-4-cyclopropyl…

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) 2.63 8.09 -43.3 2 4 1 37 280.779 2 ↓
Mid Mid (pH 6-8) 2.63 5.89 -7.72 1 4 0 36 279.771 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-4-cyclopropyl-piperazine-1-carboxamide N-(3-chlorophenyl)-4-cyclopropyl…

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) 2.60 8.08 -44.28 2 4 1 37 280.779 2 ↓
Mid Mid (pH 6-8) 2.60 5.88 -9.5 1 4 0 36 279.771 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-N-(3,4-dichlorophenyl)piperazine-1-carboxamide 4-cyclopropyl-N-(3,4-dichlorophe…

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) 3.23 8.55 -45.78 2 4 1 37 315.224 2 ↓
Mid Mid (pH 6-8) 3.23 6.34 -9.51 1 4 0 36 314.216 2 ↓

Analogs

37037818
37037818

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-N-(4-fluorophenyl)piperazine-1-carboxamide 4-cyclopropyl-N-(4-fluorophenyl)…

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) 2.11 7.64 -44.19 2 4 1 37 264.324 2 ↓
Mid Mid (pH 6-8) 2.11 5.44 -8.27 1 4 0 36 263.316 2 ↓

Analogs

41682172
41682172
41682174
41682174
37010108
37010108

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-N-(p-tolyl)piperazine-1-carboxamide 4-cyclopropyl-N-(p-tolyl)piperaz…

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) 2.40 8.25 -42.1 2 4 1 37 260.361 2 ↓
Mid Mid (pH 6-8) 2.40 6.05 -8.25 1 4 0 36 259.353 2 ↓

Analogs

37037816
37037816

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-N-(2-methoxyphenyl)piperazine-1-carboxamide 4-cyclopropyl-N-(2-methoxyphenyl…

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) 1.96 6.98 -40.49 2 5 1 46 276.36 3 ↓
Mid Mid (pH 6-8) 1.96 4.79 -8.28 1 5 0 45 275.352 3 ↓

Analogs

34673780
34673780

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-N-(2,4-difluorophenyl)piperazine-1-carboxamide 4-cyclopropyl-N-(2,4-difluorophe…

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) 2.20 7.73 -40.47 2 4 1 37 282.314 2 ↓
Mid Mid (pH 6-8) 2.20 5.54 -5.27 1 4 0 36 281.306 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methyl-phenyl)-4-cyclopropyl-piperazine-1-carboxamide N-(3-chloro-4-methyl-phenyl)-4-c…

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) 3.00 8.67 -44.21 2 4 1 37 294.806 2 ↓
Mid Mid (pH 6-8) 3.00 6.47 -9.59 1 4 0 36 293.798 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-N-phenyl-piperazine-1-carboxamide 4-cyclopropyl-N-phenyl-piperazin…

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) 1.95 7.57 -42.12 2 4 1 37 246.334 2 ↓
Mid Mid (pH 6-8) 1.95 5.37 -8.19 1 4 0 36 245.326 2 ↓

Analogs

37037817
37037817

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-N-(m-tolyl)piperazine-1-carboxamide 4-cyclopropyl-N-(m-tolyl)piperaz…

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) 2.37 8.24 -42.03 2 4 1 37 260.361 2 ↓
Mid Mid (pH 6-8) 2.37 6.04 -8.12 1 4 0 36 259.353 2 ↓

Analogs

37037815
37037815

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-N-(4-methoxyphenyl)piperazine-1-carboxamide 4-cyclopropyl-N-(4-methoxyphenyl…

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) 2.00 6.84 -44.2 2 5 1 46 276.36 3 ↓
Mid Mid (pH 6-8) 2.00 4.66 -9.63 1 5 0 45 275.352 3 ↓

Analogs

37037819
37037819

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-N-(2-fluorophenyl)piperazine-1-carboxamide 4-cyclopropyl-N-(2-fluorophenyl)…

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) 2.06 7.66 -39.7 2 4 1 37 264.324 2 ↓
Mid Mid (pH 6-8) 2.06 5.47 -6.67 1 4 0 36 263.316 2 ↓

Analogs

20544163
20544163

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-acetylphenyl)-4-cyclopropyl-piperazine-1-carboxamide N-(3-acetylphenyl)-4-cyclopropyl…

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) 1.82 8.05 -43.34 2 5 1 54 288.371 3 ↓
Mid Mid (pH 6-8) 1.82 5.77 -10.27 1 5 0 53 287.363 3 ↓

Analogs

6879361
6879361
20544164
20544164
27354335
27354335
27354339
27354339

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylphenyl)-4-cyclopropyl-piperazine-1-carboxamide N-(4-acetylphenyl)-4-cyclopropyl…

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) 1.85 8.06 -50.68 2 5 1 54 288.371 3 ↓
Mid Mid (pH 6-8) 1.85 5.88 -14.89 1 5 0 53 287.363 3 ↓

Parameters Provided:

ring.id = 561656
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 = 561656 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561656&filter.purchasability=annotated

Embed Link to Results