UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

48596292
48596292
14139764
14139764
14141011
14141011

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-amino-1-piperidyl)methyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[(4-amino-1-piperidyl)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) -0.76 3.86 -47.3 5 7 1 99 252.346 3 ↓
Mid Mid (pH 6-8) -0.76 5.77 -34.65 5 7 1 98 252.346 3 ↓
Lo Low (pH 4.5-6) -0.76 4.19 -83.76 6 7 2 100 253.354 3 ↓

Analogs

49237461
49237461
14141614
14141614
15376123
15376123
15377615
15377615

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-amino-1-piperidyl)methyl]-1,3,5-triazine-2,4-diamine 6-[(4-amino-1-piperidyl)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) -1.91 3.12 -105.82 8 7 2 123 225.3 2 ↓
Hi High (pH 8-9.5) -1.91 0.88 -46.78 7 7 1 122 224.292 2 ↓
Mid Mid (pH 6-8) -1.91 2.79 -34.83 7 7 1 121 224.292 2 ↓

Analogs

14245112
14245112
14245113
14245113
14136069
14136069
14136072
14136072

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(3R,5R)-3,5-dimethyl-1-piperidyl]methyl]-N',N'-dimethyl-1,3,5-triazine-2,4-diamine 6-[[(3R,5R)-3,5-dimethyl-1-piper…

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) 1.60 10.15 -32.87 3 6 1 72 265.385 3 ↓

Analogs

14245113
14245113
14245110
14245110
14136069
14136069
14136072
14136072

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(3S,5R)-3,5-dimethyl-1-piperidyl]methyl]-N',N'-dimethyl-1,3,5-triazine-2,4-diamine 6-[[(3S,5R)-3,5-dimethyl-1-piper…

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) 1.60 10.14 -33.28 3 6 1 72 265.385 3 ↓
Hi High (pH 8-9.5) 1.60 7.9 -6.77 2 6 0 71 264.377 3 ↓

Analogs

14245110
14245110
14245112
14245112
14136069
14136069

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(3S,5S)-3,5-dimethyl-1-piperidyl]methyl]-N',N'-dimethyl-1,3,5-triazine-2,4-diamine 6-[[(3S,5S)-3,5-dimethyl-1-piper…

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) 1.60 9.91 -32.96 3 6 1 72 265.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(1S)-1-[4-[[butyl(methyl)amino]methyl]-1-piperidyl]ethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diami 6-[(1S)-1-[4-[[butyl(methyl)amin…

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) 2.77 13.24 -96.02 4 7 2 77 351.543 8 ↓
Mid Mid (pH 6-8) 2.77 11.13 -41.51 3 7 1 76 350.535 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(1R)-1-[4-[[butyl(methyl)amino]methyl]-1-piperidyl]ethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diami 6-[(1R)-1-[4-[[butyl(methyl)amin…

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) 2.77 13.23 -94.06 4 7 2 77 351.543 8 ↓
Mid Mid (pH 6-8) 2.77 11.07 -40.05 3 7 1 76 350.535 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[4-(2-aminoethyl)-1-piperidyl]methyl]-1,3,5-triazine-2,4-diamine 6-[[4-(2-aminoethyl)-1-piperidyl…

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) -1.15 4.49 -93.42 8 7 2 123 253.354 4 ↓
Mid Mid (pH 6-8) -1.15 2.26 -47.57 7 7 1 122 252.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[4-(2-aminoethyl)-1-piperidyl]methyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[[4-(2-aminoethyl)-1-piperidyl…

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) 0.01 7.46 -95.22 6 7 2 100 281.408 5 ↓
Hi High (pH 8-9.5) 0.01 5.35 -48.95 5 7 1 99 280.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[4-[2-(methylamino)ethyl]-1-piperidyl]methyl]-1,3,5-triazine-2,4-diamine 6-[[4-[2-(methylamino)ethyl]-1-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) -0.17 6.37 -91 7 7 2 112 267.381 5 ↓
Mid Mid (pH 6-8) -0.17 4.14 -43.84 6 7 1 111 266.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4-dimethyl-6-[[4-[2-(methylamino)ethyl]-1-piperidyl]methyl]-1,3,5-triazine-2,4-diamine N4,N4-dimethyl-6-[[4-[2-(methyla…

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) 0.99 9.5 -91.29 5 7 2 89 295.435 6 ↓
Hi High (pH 8-9.5) 0.99 7.23 -44.25 4 7 1 88 294.427 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]methyl]-1,3,5-triazine-2,4-diamine 6-[[(2S)-2-[2-(methylamino)ethyl…

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) -0.23 4.56 -42.19 6 7 1 111 266.373 5 ↓
Mid Mid (pH 6-8) -0.23 6.17 -102.16 7 7 2 112 267.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]methyl]-1,3,5-triazine-2,4-diamine 6-[[(2R)-2-[2-(methylamino)ethyl…

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) -0.23 4.07 -45.16 6 7 1 111 266.373 5 ↓
Mid Mid (pH 6-8) -0.23 6.19 -102.3 7 7 2 112 267.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4-dimethyl-6-[[(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]methyl]-1,3,5-triazine-2,4-diamine N4,N4-dimethyl-6-[[(2S)-2-[2-(me…

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) 0.93 7.65 -42.27 4 7 1 88 294.427 6 ↓
Mid Mid (pH 6-8) 0.93 9.3 -102.21 5 7 2 89 295.435 6 ↓
Lo Low (pH 4.5-6) 0.93 9.6 -185.82 6 7 3 90 296.443 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4-dimethyl-6-[[(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]methyl]-1,3,5-triazine-2,4-diamine N4,N4-dimethyl-6-[[(2R)-2-[2-(me…

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) 0.93 7.16 -45.74 4 7 1 88 294.427 6 ↓
Mid Mid (pH 6-8) 0.93 9.32 -102.75 5 7 2 89 295.435 6 ↓
Lo Low (pH 4.5-6) 0.93 9.84 -190.42 6 7 3 90 296.443 6 ↓

Parameters Provided:

ring.id = 34140
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 = 34140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34140&filter.purchasability=annotated

Embed Link to Results