UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-5-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]pyrazole-4-carbaldehyde 1,3-dimethyl-5-[methyl-[(3R)-tet…

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) 1.20 6.49 -8.37 0 4 0 38 239.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-5-[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]pyrazole-4-carbaldehyde 1,3-dimethyl-5-[methyl-[(3S)-tet…

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) 1.20 6.31 -8.86 0 4 0 38 239.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1,3-dimethyl-5-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]pyrazol-4-yl]methanol [1,3-dimethyl-5-[methyl-[(3R)-te…

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) 0.75 4.13 -28.64 2 4 1 43 242.368 3 ↓
Hi High (pH 8-9.5) 0.75 4 -7.52 1 4 0 41 241.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1,3-dimethyl-5-[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]pyrazol-4-yl]methanol [1,3-dimethyl-5-[methyl-[(3S)-te…

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) 0.75 3.96 -29.47 2 4 1 43 242.368 3 ↓
Hi High (pH 8-9.5) 0.75 3.83 -7.83 1 4 0 41 241.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-N,2,5-trimethyl-N-[(3R)-tetrahydrothiophen-3-yl]pyrazol-3-amine 4-(chloromethyl)-N,2,5-trimethyl…

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 8.03 -30.72 1 3 1 22 260.814 3 ↓
Mid Mid (pH 6-8) 1.98 7.89 -6.02 0 3 0 21 259.806 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-N,2,5-trimethyl-N-[(3S)-tetrahydrothiophen-3-yl]pyrazol-3-amine 4-(chloromethyl)-N,2,5-trimethyl…

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 7.89 -30.76 1 3 1 22 260.814 3 ↓
Mid Mid (pH 6-8) 1.98 7.76 -5.98 0 3 0 21 259.806 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(isopropylamino)methyl]-N,2,5-trimethyl-N-[(3R)-tetrahydrothiophen-3-yl]pyrazol-3-amine 4-[(isopropylamino)methyl]-N,2,5…

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) 1.64 7.91 -38.95 2 4 1 38 283.465 5 ↓
Hi High (pH 8-9.5) 1.64 6.72 -4.89 1 4 0 33 282.457 5 ↓
Lo Low (pH 4.5-6) 1.64 8.05 -97.4 3 4 2 39 284.473 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(isopropylamino)methyl]-N,2,5-trimethyl-N-[(3S)-tetrahydrothiophen-3-yl]pyrazol-3-amine 4-[(isopropylamino)methyl]-N,2,5…

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) 1.64 7.8 -39.51 2 4 1 38 283.465 5 ↓
Hi High (pH 8-9.5) 1.64 6.59 -4.81 1 4 0 33 282.457 5 ↓
Lo Low (pH 4.5-6) 1.64 7.95 -98.28 3 4 2 39 284.473 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,2,5-trimethyl-4-(propylaminomethyl)-N-[(3R)-tetrahydrothiophen-3-yl]pyrazol-3-amine N,2,5-trimethyl-4-(propylaminome…

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) 1.84 8.14 -41.5 2 4 1 38 283.465 6 ↓
Hi High (pH 8-9.5) 1.84 6.74 -4.55 1 4 0 33 282.457 6 ↓
Lo Low (pH 4.5-6) 1.84 8.27 -100.36 3 4 2 39 284.473 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,2,5-trimethyl-4-(propylaminomethyl)-N-[(3S)-tetrahydrothiophen-3-yl]pyrazol-3-amine N,2,5-trimethyl-4-(propylaminome…

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) 1.84 8.07 -44.03 2 4 1 38 283.465 6 ↓
Hi High (pH 8-9.5) 1.84 6.9 -4.47 1 4 0 33 282.457 6 ↓
Lo Low (pH 4.5-6) 1.84 8.2 -102.97 3 4 2 39 284.473 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(ethylaminomethyl)-N,2,5-trimethyl-N-[(3R)-tetrahydrothiophen-3-yl]pyrazol-3-amine 4-(ethylaminomethyl)-N,2,5-trime…

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) 1.34 7.39 -40.78 2 4 1 38 269.438 5 ↓
Hi High (pH 8-9.5) 1.34 5.98 -4.69 1 4 0 33 268.43 5 ↓
Lo Low (pH 4.5-6) 1.34 7.52 -98.41 3 4 2 39 270.446 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(ethylaminomethyl)-N,2,5-trimethyl-N-[(3S)-tetrahydrothiophen-3-yl]pyrazol-3-amine 4-(ethylaminomethyl)-N,2,5-trime…

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) 1.34 7.32 -43.18 2 4 1 38 269.438 5 ↓
Hi High (pH 8-9.5) 1.34 6.14 -4.63 1 4 0 33 268.43 5 ↓
Lo Low (pH 4.5-6) 1.34 7.45 -100.97 3 4 2 39 270.446 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,2,5-trimethyl-4-(methylaminomethyl)-N-[(3R)-tetrahydrothiophen-3-yl]pyrazol-3-amine N,2,5-trimethyl-4-(methylaminome…

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) 0.97 6.53 -41.62 2 4 1 38 255.411 4 ↓
Hi High (pH 8-9.5) 0.97 5.13 -5.01 1 4 0 33 254.403 4 ↓
Lo Low (pH 4.5-6) 0.97 6.66 -98.2 3 4 2 39 256.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,2,5-trimethyl-4-(methylaminomethyl)-N-[(3S)-tetrahydrothiophen-3-yl]pyrazol-3-amine N,2,5-trimethyl-4-(methylaminome…

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) 0.97 6.4 -42.38 2 4 1 38 255.411 4 ↓
Hi High (pH 8-9.5) 0.97 4.95 -5.34 1 4 0 33 254.403 4 ↓
Lo Low (pH 4.5-6) 0.97 6.54 -99.5 3 4 2 39 256.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(aminomethyl)-N,2,5-trimethyl-N-[(3R)-tetrahydrothiophen-3-yl]pyrazol-3-amine 4-(aminomethyl)-N,2,5-trimethyl-…

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) 0.59 4.66 -47.11 3 4 1 49 241.384 3 ↓
Hi High (pH 8-9.5) 0.59 4.26 -5.73 2 4 0 47 240.376 3 ↓
Lo Low (pH 4.5-6) 0.59 4.79 -103.86 4 4 2 50 242.392 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(aminomethyl)-N,2,5-trimethyl-N-[(3S)-tetrahydrothiophen-3-yl]pyrazol-3-amine 4-(aminomethyl)-N,2,5-trimethyl-…

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) 0.59 4.53 -47.86 3 4 1 49 241.384 3 ↓
Hi High (pH 8-9.5) 0.59 4.13 -5.83 2 4 0 47 240.376 3 ↓
Lo Low (pH 4.5-6) 0.59 4.66 -105.2 4 4 2 50 242.392 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[1,3-dimethyl-5-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]pyrazol-4-yl]prop-2-enoic (E)-3-[1,3-dimethyl-5-[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) 1.20 7.08 -59.83 1 5 0 62 281.381 4 ↓
Hi High (pH 8-9.5) 1.20 6.96 -52.93 0 5 -1 61 280.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[1,3-dimethyl-5-[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]pyrazol-4-yl]prop-2-enoic (E)-3-[1,3-dimethyl-5-[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) 1.20 7 -63.3 1 5 0 62 281.381 4 ↓
Hi High (pH 8-9.5) 1.20 6.88 -55.86 0 5 -1 61 280.373 4 ↓

Parameters Provided:

ring.id = 543266
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 = 543266 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=543266&filter.purchasability=annotated

Embed Link to Results