UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006587 DNC006587

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 220 0.44 Binding ≤ 1μM
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 220 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) 6.26 11.14 -5.28 1 2 0 25 296.439 4 ↓

Analogs

33967371
33967371

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006588 DNC006588

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 80 0.50 Binding ≤ 1μM
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 80 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) 6.09 10.07 -6.16 1 2 0 25 282.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(ethylaminomethyl)-N-(1-naphthyl)thiazol-2-amine 4-(ethylaminomethyl)-N-(1-naphth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 1000 0.42 Binding ≤ 1μM
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 1000 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) 4.32 8.13 -37.64 3 3 1 42 284.408 5 ↓
Hi High (pH 8-9.5) 4.32 6.76 -5.9 2 3 0 37 283.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(diethylaminomethyl)-N-(1-naphthyl)thiazol-2-amine 4-(diethylaminomethyl)-N-(1-naph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 800 0.39 Binding ≤ 1μM
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 800 0.39 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) 4.94 10.84 -32.66 2 3 1 29 312.462 6 ↓
Hi High (pH 8-9.5) 4.94 8.29 -6.8 1 3 0 28 311.454 6 ↓

Parameters Provided:

ring.id = 77424
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 = 77424 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77424&filter.purchasability=annotated

Embed Link to Results