UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2605548
2605548

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(6,7-diazabicyclo[3.3.0]octa-7,9-dien-8-yl)-4-[(4-isopropylphenyl)methyleneamino]-2H-1,2,4-triazol 5-(6,7-diazabicyclo[3.3.0]octa-7…

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 11.1 -48.75 1 6 -1 72 351.459 4 ↓
Mid Mid (pH 6-8) 3.42 -2.14 -11.98 2 6 0 74 352.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-(4-fluorophenyl)methyleneamino]-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1,2,4-triazol 4-[(Z)-(4-fluorophenyl)methylene…

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) 2.80 7.63 -53.54 1 6 -1 72 327.368 3 ↓
Mid Mid (pH 6-8) 2.08 7.76 -13.81 2 6 0 75 328.376 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-[3-sulfanyl-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1,2,4-triazol-4-yl]iminomethyl]ph 2-[(Z)-[3-sulfanyl-5-(2,4,5,6-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) 2.58 5 -50.55 2 7 -1 92 325.377 3 ↓
Hi High (pH 8-9.5) 2.58 5.66 -109.49 1 7 -2 95 324.369 3 ↓
Mid Mid (pH 6-8) 1.85 4.85 -14.47 3 7 0 95 326.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-benzylideneamino]-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1,2,4-triazole-3-thiol 4-[(Z)-benzylideneamino]-5-(2,4,…

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) 2.64 7.56 -54.75 1 6 -1 72 309.378 3 ↓
Mid Mid (pH 6-8) 1.91 7.69 -13.14 2 6 0 75 310.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-m-tolylmethyleneamino]-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1,2,4-triazole-3-thiol 4-[(Z)-m-tolylmethyleneamino]-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) 3.06 8.23 -54.63 1 6 -1 72 323.405 3 ↓
Mid Mid (pH 6-8) 2.34 8.36 -12.85 2 6 0 75 324.413 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-(3-methoxyphenyl)methyleneamino]-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1,2,4-triazo 4-[(Z)-(3-methoxyphenyl)methylen…

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) 2.67 6.86 -60.19 1 7 -1 81 339.404 4 ↓
Mid Mid (pH 6-8) 1.95 6.99 -15.37 2 7 0 84 340.412 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-(3-chlorophenyl)methyleneamino]-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1,2,4-triazol 4-[(Z)-(3-chlorophenyl)methylene…

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 8.08 -49.53 1 6 -1 72 343.823 3 ↓
Mid Mid (pH 6-8) 2.57 8.21 -12.07 2 6 0 75 344.831 3 ↓

Analogs

9244308
9244308

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-(4-nitrobenzylidene)amino]-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1,2,4-triazole-3-t 4-[(Z)-(4-nitrobenzylidene)amino…

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 7.47 -54.72 1 9 -1 118 354.375 4 ↓
Mid Mid (pH 6-8) 1.87 7.94 -19.12 2 9 0 120 355.383 4 ↓

Parameters Provided:

ring.id = 2053
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 = 2053 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2053&filter.purchasability=annotated

Embed Link to Results