UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: triptyline triptyline

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) 2.51 1.29 -11.55 0 3 0 29 295.382 3 ↓

Analogs

1615612
1615612
1615613
1615613
1615614
1615614

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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) 2.25 10.92 -7.16 0 3 0 36 310.393 5 ↓

Analogs

1615612
1615612
1615613
1615613
1615614
1615614

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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) 2.25 10.92 -7.15 0 3 0 36 310.393 5 ↓

Analogs

1615612
1615612
1615613
1615613
1615614
1615614

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methoxyBLAHyl)acetic 2-(methoxyBLAHyl)acetic

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) 1.56 9.9 -48.91 0 3 -1 49 281.331 3 ↓
Lo Low (pH 4.5-6) 1.56 7.92 -8 1 3 0 47 282.339 3 ↓

Analogs

1615612
1615612
1615613
1615613
1615614
1615614

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methoxyBLAHyl)acetic 2-(methoxyBLAHyl)acetic

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) 1.56 9.9 -48.86 0 3 -1 49 281.331 3 ↓
Lo Low (pH 4.5-6) 1.56 7.92 -8.01 1 3 0 47 282.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-BLAHyl-acetamide N-[(1-ethylimidazol-2-yl)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) 3.18 1.7 -16.61 0 4 0 38 373.5 5 ↓
Mid Mid (pH 6-8) 3.18 1.91 -30.48 1 4 1 39 374.508 5 ↓

Analogs

11838523
11838523

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-pyrimidin-4-ylethyl]-2-BLAHyl-acetamide N-[(1R)-1-pyrimidin-4-ylethyl]-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) 3.27 -0.43 -9.2 1 4 0 55 357.457 4 ↓

Analogs

11838521
11838521

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-pyrimidin-4-ylethyl]-2-BLAHyl-acetamide N-[(1S)-1-pyrimidin-4-ylethyl]-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) 3.27 -0.44 -9.24 1 4 0 55 357.457 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-hydroxypropyl)-2-BLAHyl-acetamide N-(3-hydroxypropyl)-2-BLAHyl-ace…

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 -2.98 -10.2 2 3 0 49 309.409 5 ↓

Analogs

11997498
11997498

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-BLAHyl-acetamide N-isopropyl-N-[[(2S)-5-oxopyrrol…

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) 3.42 0.28 -11.21 1 4 0 49 390.527 5 ↓

Analogs

11997496
11997496

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-2-BLAHyl-acetamide N-isopropyl-N-[[(2R)-5-oxopyrrol…

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) 3.42 0.4 -12.39 1 4 0 49 390.527 5 ↓

Analogs

26273211
26273211

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-nitro-4-[(N'Z)-N'-[sulfanyl-(BLAHylamino)methylene]hydrazino]phenyl]sulfonylpyrrolidine-2- (2R)-1-[3-nitro-4-[(N'Z)-N'-[sul…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB2-1-E Bradykinin B2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 299 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB2_HUMAN P30411 Bradykinin B2 Receptor, Human 299 0.23 Binding ≤ 1μM
BKRB2_RAT P25023 Bradykinin B2 Receptor, Rat 654 0.22 Binding ≤ 1μM
BKRB2_HUMAN P30411 Bradykinin B2 Receptor, Human 299 0.23 Binding ≤ 10μM
BKRB2_RAT P25023 Bradykinin B2 Receptor, Rat 654 0.22 Binding ≤ 10μM

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) 4.12 11.35 -26.08 5 11 0 162 580.692 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-undecyl-1-BLAHyl-pyrrole 2-undecyl-1-BLAHyl-pyrrole

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 5800 0.24 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 5800 0.24 ADME/T ≤ 10μM

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) 8.96 20.55 -4.36 0 1 0 5 413.649 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1,1-dimethyl-2-oxo-2-(4-BLAHylpiperazin-1-yl)ethyl] [1,1-dimethyl-2-oxo-2-(4-BLAHylp…

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) 3.74 11.94 -10.12 0 5 0 50 406.526 4 ↓
Lo Low (pH 4.5-6) 3.74 13.47 -45.55 1 5 1 51 407.534 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-methoxyphenoxy)-3-(4-BLAHylpiperazin-1-yl)propan-2-ol (2S)-1-(4-methoxyphenoxy)-3-(4-B…

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) 4.63 10.31 -40.42 2 5 1 46 459.61 7 ↓
Mid Mid (pH 6-8) 4.63 8.73 -8.38 1 5 0 45 458.602 7 ↓
Mid Mid (pH 6-8) 4.63 11.08 -50.51 2 5 1 46 459.61 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-methoxyphenoxy)-3-(4-BLAHylpiperazin-1-yl)propan-2-ol (2R)-1-(4-methoxyphenoxy)-3-(4-B…

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) 4.63 10.38 -43.03 2 5 1 46 459.61 7 ↓
Mid Mid (pH 6-8) 4.63 8.62 -8.3 1 5 0 45 458.602 7 ↓
Mid Mid (pH 6-8) 4.63 10.97 -48.27 2 5 1 46 459.61 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethylBLAHol dimethylBLAHol

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) 3.83 8.01 -5.68 1 1 0 20 238.33 0 ↓

Analogs

3992306
3992306
4393954
4393954
4393959
4393959

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003825 DNC003825

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.24 Binding ≤ 10μM
ITAV-1-E Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.24 Binding ≤ 10μM
ITB5-1-E Integrin Beta-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 8 0.38 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 60 0.34 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 60 0.34 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 48 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 4 0.39 Binding ≤ 1μM
ITB5_HUMAN P18084 Integrin Beta-5, Human 1.3 0.41 Binding ≤ 1μM
ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 1.3 0.41 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 1200 0.28 Binding ≤ 10μM
Z104292 Z104292 Integrin Alpha-V/beta-3 4 0.39 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 1200 0.28 Binding ≤ 10μM
ITB5_HUMAN P18084 Integrin Beta-5, Human 1.3 0.41 Binding ≤ 10μM
ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 1.3 0.41 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 48 0.34 Functional ≤ 10μM
Z104292 Z104292 Integrin Alpha-V/beta-3 60 0.34 Functional ≤ 10μM

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) 2.42 -0.98 -69.94 2 5 0 75 402.494 8 ↓

Analogs

4215491
4215491

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-4-yl] [(1R,4R,5S)-8-methyl-8-azabicycl…

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) 4.29 14.14 -37.66 1 3 1 31 362.493 3 ↓

Parameters Provided:

ring.id = 384
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 = 384 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=384&filter.purchasability=annotated

Embed Link to Results