UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,6,6a,9-tetrahydroxy-5,7-dioxo-10a,11,11a,12-tetrahydro (6aS,10S,10aS,11aR)-1,10-bis(dim…

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) -1.16 0.21 -50.3 5 11 -1 180 457.463 3 ↓
Hi High (pH 8-9.5) -1.16 1.22 -105.64 4 11 -2 183 456.455 3 ↓
Mid Mid (pH 6-8) -1.16 2.27 -51.56 6 11 0 182 458.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-10-(dimethylamino)-4,6,6a,9-tetrahydroxy-1-methoxy-5,7-dioxo-10a,11,11a,12-tetra (6aS,10S,10aS,11aR)-10-(dimethyl…

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) -1.21 -3.16 -51.23 5 11 -1 186 444.42 3 ↓
Hi High (pH 8-9.5) -1.21 -2.18 -103.01 4 11 -2 189 443.412 3 ↓
Mid Mid (pH 6-8) -1.21 -1.11 -50.28 6 11 0 188 445.428 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,6,6a,9-tetrahydroxy-5,7-dioxo-10a,11,11a,12-tetrah (6aS,10S,10aS,11aR)-10-(dimethyl…

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) -1.10 -1.79 -50.46 5 10 -1 177 432.384 2 ↓
Hi High (pH 8-9.5) -1.10 -0.81 -97.86 4 10 -2 180 431.376 2 ↓
Mid Mid (pH 6-8) -1.10 0.27 -50.23 6 10 0 178 433.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-10-(dimethylamino)-4,6,6a,9-tetrahydroxy-5,7-dioxo-1-phenyl-10a,11,11a,12-tetrah (6aS,10S,10aS,11aR)-10-(dimethyl…

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) 0.28 1.61 -50.99 5 10 -1 177 490.492 3 ↓
Hi High (pH 8-9.5) 0.28 2.59 -106.12 4 10 -2 180 489.484 3 ↓
Mid Mid (pH 6-8) 0.28 3.67 -50.46 6 10 0 178 491.5 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6,6a,9-tetrahydroxy-3-(isopropylamino)-5,7-dioxo-1 (6aS,10S,10aS,11aR)-1-chloro-10-…

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) 0.06 0.43 -52.32 6 11 -1 189 505.935 4 ↓
Hi High (pH 8-9.5) 0.06 1.4 -101.67 5 11 -2 192 504.927 4 ↓
Mid Mid (pH 6-8) 0.06 2.47 -52.55 7 11 0 190 506.943 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6,6a,9-tetrahydroxy-3-(2-methoxyethylamino)-5,7-di (6aS,10S,10aS,11aR)-1-chloro-10-…

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) -0.62 -1.45 -51.33 6 12 -1 198 521.934 6 ↓
Hi High (pH 8-9.5) -0.62 -0.48 -103.49 5 12 -2 201 520.926 6 ↓
Mid Mid (pH 6-8) -0.62 0.61 -50.76 7 12 0 200 522.942 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(2-dimethylaminoethylamino)-4,6,6a,9-tetrahydroxy- (6aS,10S,10aS,11aR)-1-chloro-10-…

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) -0.58 0.9 -80.18 7 12 0 194 535.985 6 ↓
Hi High (pH 8-9.5) -0.58 1.86 -104.21 6 12 -1 196 534.977 6 ↓
Hi High (pH 8-9.5) -0.58 -0.61 -100.88 5 12 -2 195 533.969 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6,6a,9-tetrahydroxy-3-(isobutylamino)-5,7-dioxo-10 (6aS,10S,10aS,11aR)-1-chloro-10-…

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) 0.51 1.09 -51.89 6 11 -1 189 519.962 5 ↓
Hi High (pH 8-9.5) 0.51 2.05 -101.38 5 11 -2 192 518.954 5 ↓
Mid Mid (pH 6-8) 0.51 3.11 -52.16 7 11 0 190 520.97 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6,6a,9-tetrahydroxy-3-(isopentylamino)-5,7-dioxo-1 (6aS,10S,10aS,11aR)-1-chloro-10-…

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) 1.04 1.66 -51.91 6 11 -1 189 533.989 6 ↓
Hi High (pH 8-9.5) 1.04 2.62 -101.11 5 11 -2 192 532.981 6 ↓
Mid Mid (pH 6-8) 1.04 3.69 -52.2 7 11 0 190 534.997 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,6,6a,9-tetrahydroxy-5,7-dioxo-3-(propylamino)-10a, (6aS,10S,10aS,11aR)-10-(dimethyl…

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) -0.24 -0.06 -52.36 6 11 -1 189 489.48 5 ↓
Hi High (pH 8-9.5) -0.24 0.92 -100.57 5 11 -2 192 488.472 5 ↓
Mid Mid (pH 6-8) -0.24 1.97 -52.86 7 11 0 190 490.488 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,6,6a,9-tetrahydroxy-5,7-dioxo-3-propyl-10a,11,11a,12-t (6aS,10S,10aS,11aR)-1,10-bis(dim…

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) 0.13 2.47 -52.72 5 11 -1 180 499.544 5 ↓
Hi High (pH 8-9.5) 0.13 3.43 -106.88 4 11 -2 183 498.536 5 ↓
Hi High (pH 8-9.5) 0.13 3.82 -71.2 5 11 -1 184 499.544 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6,6a,9-tetrahydroxy-5,7-dioxo-3-propyl-10a,11,11a, (6aS,10S,10aS,11aR)-1-chloro-10-…

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) 0.71 0.95 -51.24 5 10 -1 177 490.92 4 ↓
Hi High (pH 8-9.5) 0.71 1.93 -100.56 4 10 -2 180 489.912 4 ↓
Mid Mid (pH 6-8) 0.71 3 -52.31 6 10 0 178 491.928 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,6,6a,9-tetrahydroxy-5,7-dioxo-3-(propylamino)-10a,11,1 (6aS,10S,10aS,11aR)-1,10-bis(dim…

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) -0.30 3.24 -70.51 6 12 -1 196 514.559 6 ↓
Hi High (pH 8-9.5) -0.30 1.89 -53.23 6 12 -1 192 514.559 6 ↓
Hi High (pH 8-9.5) -0.30 2.86 -107 5 12 -2 195 513.551 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-3-[[2-(tert-butylamino)acetyl]amino]-1-chloro-10-(dimethylamino)-4,6,6a,9-tetrah (6aS,10S,10aS,11aR)-3-[[2-(tert-…

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) 0.05 0.46 -82.03 8 13 0 223 578.022 6 ↓
Hi High (pH 8-9.5) 0.05 -0.76 -57.68 7 13 -1 218 577.014 6 ↓
Hi High (pH 8-9.5) 0.05 1.45 -100.67 7 13 -1 226 577.014 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-3-[[2-(tert-butylamino)acetyl]amino]-10-(dimethylamino)-1-fluoro-4,6,6a,9-tetrah (6aS,10S,10aS,11aR)-3-[[2-(tert-…

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) -0.46 0.06 -82.97 8 13 0 223 561.567 6 ↓
Hi High (pH 8-9.5) -0.46 -1.17 -58.53 7 13 -1 218 560.559 6 ↓
Hi High (pH 8-9.5) -0.46 -0.21 -102.74 6 13 -2 221 559.551 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,10S,10aS,11aR)-3-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6,6a,9-tetrahydro (6aS,10S,10aS,11aR)-3-[[2-(tert-…

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) -0.52 1.99 -80.99 8 14 0 226 586.646 7 ↓
Hi High (pH 8-9.5) -0.52 1.76 -108.18 6 14 -2 224 584.63 7 ↓
Hi High (pH 8-9.5) -0.52 2.98 -104.37 7 14 -1 229 585.638 7 ↓

Parameters Provided:

ring.id = 471396
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 = 471396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=471396&filter.purchasability=annotated

Embed Link to Results