UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 1-[(4-chloro-3-nitrophenyl)sulfonyl]-4-piperidinecarboxylate ethyl 1-[(4-chloro-3-nitrophenyl…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.30 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) 2.83 7.13 -16.42 0 8 0 110 376.818 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-Dinitrobenzonitrile 3,5-Dinitrobenzonitrile

Find On: PubMed — Wikipedia — Google

Vendors

And 24 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.50 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) 1.54 6.22 -7.83 0 7 0 115 193.118 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Bis(4-fluoro-3-nitrophenyl) sulfone Bis(4-fluoro-3-nitrophenyl) sulfone

Find On: PubMed — Wikipedia — Google

Vendors

And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.31 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) 2.88 0.04 -17.71 0 8 0 125 344.251 4 ↓

Analogs

34331281
34331281
3887562
3887562

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-chloro-3-nitrophenyl)sulfonyl]-4-methylpiperazine 1-[(4-chloro-3-nitrophenyl)sulfo…

Find On: PubMed — Wikipedia — Google

Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.36 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) 1.71 3.08 -11.04 0 7 0 86 319.77 3 ↓

Analogs

21808794
21808794
21808797
21808797
37023672
37023672
37111653
37111653
41678798
41678798

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-Chloro-3-nitro-benzenesulfonyl)-pyrrolidine 1-(4-Chloro-3-nitro-benzenesulfo…

Find On: PubMed — Wikipedia — Google

Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.42 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) 2.22 4.73 -10.92 0 6 0 83 290.728 3 ↓

Analogs

34331281
34331281
37023672
37023672
37081167
37081167
37110210
37110210
3885245
3885245

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-ethyl-N-methyl-3-nitro-benzenesulfonamide 4-chloro-N-ethyl-N-methyl-3-nitr…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.41 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) 2.19 4.41 -10.68 0 6 0 83 278.717 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Chloro-2-nitrobenzonitrile 4-Chloro-2-nitrobenzonitrile

Find On: PubMed — Wikipedia — Google

Vendors

And 30 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.62 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) 2.26 2.7 -10.63 0 4 0 70 182.566 1 ↓

Analogs

21808794
21808794
21808797
21808797
36769959
36769959
37023672
37023672
37096197
37096197

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dibutyl-4-chloro-3-nitro-benzenesulfonamide N,N-dibutyl-4-chloro-3-nitro-ben…

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.32 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) 4.69 8.37 -10.17 0 6 0 83 348.852 9 ↓

Analogs

21808794
21808794
21808797
21808797
37022979
37022979
37023672
37023672
37081167
37081167

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-nitro-N,N-dipropyl-benzenesulfonamide 4-chloro-3-nitro-N,N-dipropyl-be…

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.35 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) 3.57 6.81 -10.19 0 6 0 83 320.798 7 ↓

Analogs

34669752
34669752

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Chloro-N,N-dimethyl-3-nitro-benzenesulfonamide 4-Chloro-N,N-dimethyl-3-nitro-be…

Find On: PubMed — Wikipedia — Google

Vendors

And 13 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.44 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) 1.82 3.53 -11.38 0 6 0 83 264.69 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4'-Dichloro-3,3'-dinitrobenzophenone 4,4'-Dichloro-3,3'-dinitrobenzop…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.34 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) 4.52 2.5 -18.88 0 7 0 108 341.106 4 ↓

Analogs

29487406
29487406
37023672
37023672

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Chloro-N,N-diethyl-3-nitrobenzenesulfonamide 4-Chloro-N,N-diethyl-3-nitrobenz…

Find On: PubMed — Wikipedia — Google

Vendors

And 21 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.43 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) 2.57 5.3 -10.57 0 6 0 83 292.744 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VCAM1-1-E Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.44 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) 1.30 -0.41 -14.55 0 7 0 106 259.239 4 ↓

Parameters Provided:

target.name = VCAM1-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'VCAM1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=VCAM1-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results