UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11814200
11814200

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-hydroxybutyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl)piperidine-4-carboxam N-[(2S)-2-hydroxybutyl]-1-(2-phe…

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) 3.34 -6.08 -12.21 2 6 0 78 394.519 6 ↓

Analogs

11814199
11814199

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-hydroxybutyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl)piperidine-4-carboxam N-[(2R)-2-hydroxybutyl]-1-(2-phe…

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) 3.34 -6.01 -12.18 2 6 0 78 394.519 6 ↓

Analogs

11818162
11818162

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 3.20 -2.6 -19.02 1 7 0 84 422.529 8 ↓

Analogs

11818161
11818161

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 3.20 -2.69 -17.13 1 7 0 84 422.529 8 ↓

Analogs

11818327
11818327
67947476
67947476
67947477
67947477

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-hydroxy-1,1-dimethyl-ethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl)piperid (3R)-N-(2-hydroxy-1,1-dimethyl-e…

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) 3.29 -5.66 -16.94 2 6 0 78 394.519 5 ↓

Analogs

67947476
67947476
67947477
67947477
11818326
11818326

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-hydroxy-1,1-dimethyl-ethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl)piperid (3S)-N-(2-hydroxy-1,1-dimethyl-e…

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) 3.29 -5.82 -16.11 2 6 0 78 394.519 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methylsulfanylethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl)piperidine-4-carbox N-(2-methylsulfanylethyl)-1-(2-p…

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) 3.63 -4.05 -14.1 1 5 0 58 396.56 6 ↓

Analogs

11997531
11997531
12754234
12754234
12754240
12754240

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 3.22 -0.46 -21.75 0 7 0 76 408.502 6 ↓

Analogs

12754234
12754234
12754240
12754240
11997525
11997525

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 3.22 -0.44 -18.62 0 7 0 76 408.502 6 ↓

Analogs

12386921
12386921

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 2.93 -2.77 -18.74 1 7 0 84 408.502 7 ↓

Analogs

11999415
11999415
12297356
12297356
12297357
12297357

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3-hydroxy-2,2-dimethyl-propyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl)piperi (3R)-N-(3-hydroxy-2,2-dimethyl-p…

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) 3.64 -5.12 -16.2 2 6 0 78 408.546 6 ↓

Analogs

12297356
12297356
12297357
12297357
11999412
11999412

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(3-hydroxy-2,2-dimethyl-propyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl)piperi (3S)-N-(3-hydroxy-2,2-dimethyl-p…

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) 3.64 -5.24 -15.51 2 6 0 78 408.546 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-(2-hydroxyethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl)piperidine-4-carbo N-ethyl-N-(2-hydroxyethyl)-1-(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) 3.10 -3.88 -15.81 1 6 0 70 394.519 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-amino-1,1-dimethyl-2-oxo-ethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pip (3R)-N-(2-amino-1,1-dimethyl-2-o…

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) 2.65 7.59 -14.82 3 7 0 101 407.518 5 ↓
Mid Mid (pH 6-8) 2.65 7.92 -34.16 4 7 1 102 408.526 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-amino-1,1-dimethyl-2-oxo-ethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pip (3S)-N-(2-amino-1,1-dimethyl-2-o…

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) 2.65 7.59 -15.95 3 7 0 101 407.518 5 ↓
Mid Mid (pH 6-8) 2.65 7.92 -34.19 4 7 1 102 408.526 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3-amino-3-oxo-propyl)-N-methyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperi (3R)-N-(3-amino-3-oxo-propyl)-N-…

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) 2.36 8.63 -18.12 2 7 0 92 407.518 6 ↓
Mid Mid (pH 6-8) 2.36 8.96 -35.51 3 7 1 94 408.526 6 ↓

Analogs

11814376
11814376
11814378
11814378

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(3-amino-3-oxo-propyl)-N-methyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperi (3S)-N-(3-amino-3-oxo-propyl)-N-…

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) 2.36 8.57 -17.57 2 7 0 92 407.518 6 ↓
Mid Mid (pH 6-8) 2.36 8.9 -36.06 3 7 1 94 408.526 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(methylamino)ethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxa N-[2-(methylamino)ethyl]-1-(2-ph…

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) 2.89 9.23 -53.66 3 6 1 75 380.516 6 ↓
Hi High (pH 8-9.5) 2.89 7.79 -16.14 2 6 0 70 379.508 6 ↓
Mid Mid (pH 6-8) 2.89 9.55 -81.21 4 6 2 76 381.524 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidyl]propanamide 3-[(3R)-1-(2-phenyl-6,7-dihydro-…

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) 3.27 9.03 -13.77 2 5 0 72 350.466 5 ↓
Mid Mid (pH 6-8) 3.27 9.36 -31.14 3 5 1 73 351.474 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidyl]propanamide 3-[(3S)-1-(2-phenyl-6,7-dihydro-…

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) 3.27 9.06 -13.72 2 5 0 72 350.466 5 ↓
Mid Mid (pH 6-8) 3.27 9.38 -31.09 3 5 1 73 351.474 5 ↓

Analogs

11818326
11818326
11818327
11818327

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pip (3S)-N-[2-hydroxy-1-(hydroxymeth…

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) 1.83 5.81 -13.92 3 7 0 99 396.491 6 ↓
Mid Mid (pH 6-8) 1.83 6.13 -30.63 4 7 1 100 397.499 6 ↓

Analogs

11818326
11818326
11818327
11818327

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pip (3R)-N-[2-hydroxy-1-(hydroxymeth…

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) 1.83 5.82 -12.97 3 7 0 99 396.491 6 ↓
Mid Mid (pH 6-8) 1.83 6.15 -30.52 4 7 1 100 397.499 6 ↓

Parameters Provided:

ring.id = 47210
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 = 47210 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47210&filter.purchasability=annotated

Embed Link to Results