UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-phenyl-ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dim 3-[[3,4-dioxo-2-[[(1R)-2,2,2-tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.33 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 40 0.33 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 14 0.35 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 40 0.33 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 14 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) 1.63 4.85 -18.44 2 7 0 99 433.386 6 ↓
Hi High (pH 8-9.5) 1.63 5.81 -33.73 1 7 0 102 432.378 6 ↓
Hi High (pH 8-9.5) 1.63 5.5 -30.37 1 7 0 102 432.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-phenyl-ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dim 3-[[3,4-dioxo-2-[[(1S)-2,2,2-tri…

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) 1.63 4.89 -16.98 2 7 0 99 433.386 6 ↓
Hi High (pH 8-9.5) 1.63 5.32 -33.3 1 7 0 102 432.378 6 ↓
Hi High (pH 8-9.5) 1.63 5.49 -31.12 1 7 0 102 432.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl(hydroxy)amino]-4-(4-butoxyanilino)cyclobut-3-ene-1,2-dione 3-[benzyl(hydroxy)amino]-4-(4-bu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATS5-1-E ADAMTS5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATS5_HUMAN Q9UNA0 ADAMTS5, Human 2600 0.29 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) 2.74 6.61 -10.55 1 6 0 79 366.417 8 ↓
Mid Mid (pH 6-8) 2.74 6.47 -9.96 1 6 0 79 366.417 8 ↓

Parameters Provided:

ring.id = 168818
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 = 168818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=168818&filter.purchasability=annotated

Embed Link to Results