UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8854880
8854880
8854881
8854881
4166687
4166687
4166690
4166690
4166882
4166882

Draw Identity 99% 90% 80% 70%

Popular Name: amino-bromo-(4-ethoxyphenyl)-methyl-oxo-BLAHcarbonitrile amino-bromo-(4-ethoxyphenyl)-met…

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) 3.55 3.15 -15.17 4 8 0 126 492.333 3 ↓
Hi High (pH 8-9.5) 3.62 1.12 -42.71 2 8 -1 128 491.325 3 ↓
Lo Low (pH 4.5-6) 3.55 3.36 -56.24 5 8 1 128 493.341 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: amino-(4-ethoxy-3-methoxy-phenyl)-oxo-BLAHcarbonitrile amino-(4-ethoxy-3-methoxy-phenyl…

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 2.13 -17.23 4 9 0 135 429.436 4 ↓
Ref Reference (pH 7) 1.87 1.47 -19.43 3 9 0 131 429.436 4 ↓
Hi High (pH 8-9.5) 2.05 -0.44 -53.74 2 9 -1 138 428.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: amino-(4-ethoxy-3-methoxy-phenyl)-oxo-BLAHcarbonitrile amino-(4-ethoxy-3-methoxy-phenyl…

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 2.16 -17.24 4 9 0 135 429.436 4 ↓
Hi High (pH 8-9.5) 2.05 -0.49 -53.71 2 9 -1 138 428.428 4 ↓

Analogs

5130123
5130123

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-5'-bromo-1',3-dimethyl-1',2,3',4-tetrahydro-2'-oxospiro(pyrano[2,3-c]pyrazole-4,3'-[2'H]-indole)-5-carbonitrile 6-amino-5'-bromo-1',3-dimethyl-1…

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) 1.54 1.42 -13.1 3 7 0 108 386.209 0 ↓
Ref Reference (pH 7) 1.54 2.16 -12.13 3 7 0 108 386.209 0 ↓

Analogs

5130172
5130172
6265452
6265452
6265455
6265455
9209450
9209450
9210739
9210739

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile -4-spiro-3'-(1'-benzyl-1',3'-dihydro-2'H-indol-2'-one) 6-amino-3-ethyl-2,4-dihydropyran…

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) 2.72 5.16 -13.25 3 7 0 108 397.438 3 ↓
Ref Reference (pH 7) 2.72 6.11 -13.66 3 7 0 108 397.438 3 ↓

Analogs

664645
664645

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-5-cyano-5'-fluoro-2'-oxo-3-phenyl-1,1',3',4-tetrahydrospiro(pyrano[2,3-c]pyrazole-4,3'-[2'H]-indole) 6-amino-5-cyano-5'-fluoro-2'-oxo…

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) 2.10 2.08 -14.1 4 7 0 117 373.347 1 ↓
Hi High (pH 8-9.5) 2.17 -0.56 -46.77 2 7 -1 119 372.339 1 ↓
Lo Low (pH 4.5-6) 2.10 2.22 -59.81 5 7 1 118 374.355 1 ↓

Analogs

4168838
4168838

Draw Identity 99% 90% 80% 70%

Popular Name: acetyl-amino-oxo-(2-thienyl)BLAHcarbonitrile acetyl-amino-oxo-(2-thienyl)BLAH…

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) 1.35 3.66 -14.35 3 8 0 125 403.423 1 ↓

Analogs

4168836
4168836

Draw Identity 99% 90% 80% 70%

Popular Name: acetyl-amino-oxo-(2-thienyl)BLAHcarbonitrile acetyl-amino-oxo-(2-thienyl)BLAH…

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) 1.35 3.59 -13.9 3 8 0 125 403.423 1 ↓

Analogs

4168951
4168951
9191714
9191714
9191715
9191715

Draw Identity 99% 90% 80% 70%

Popular Name: amino-[(4-chlorophenyl)methyl]-methyl-oxo-BLAHcarbonitrile amino-[(4-chlorophenyl)methyl]-m…

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) 2.83 5.92 -12.78 3 7 0 108 417.856 2 ↓

Analogs

9191714
9191714
9191715
9191715
4168950
4168950

Draw Identity 99% 90% 80% 70%

Popular Name: amino-[(4-chlorophenyl)methyl]-methyl-oxo-BLAHcarbonitrile amino-[(4-chlorophenyl)methyl]-m…

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) 2.83 6.14 -13.99 3 7 0 108 417.856 2 ↓

Analogs

9682970
9682970

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-amino-1'-(hydroxymethyl)-3-methyl-2'-oxo-spiro[1H-pyrano[2,3-c]pyrazole-4,3'-indoline]-5-carb (4S)-6-amino-1'-(hydroxymethyl)-…

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) 0.11 -1.91 -17.08 4 8 0 128 323.312 1 ↓
Hi High (pH 8-9.5) 0.22 -2.3 -46.25 2 7 -1 97 274.304 6 ↓
Hi High (pH 8-9.5) 0.22 -1.2 -24.39 3 7 0 98 275.312 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-amino-5'-bromo-3-methyl-2'-oxo-spiro[1H-pyrano[2,3-c]pyrazole-4,3'-indoline]-5-carbonitrile (4S)-6-amino-5'-bromo-3-methyl-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) 1.29 0.24 -11.55 4 7 0 117 372.182 0 ↓
Mid Mid (pH 6-8) 3.42 9.45 -15.06 1 5 0 50 410.949 8 ↓
Mid Mid (pH 6-8) 3.42 11.77 -53.59 2 5 1 51 411.957 8 ↓

Parameters Provided:

ring.id = 246054
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 = 246054 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=246054&filter.purchasability=annotated

Embed Link to Results