UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-N-[[2-(aminomethyl)-3-pyridyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin (8R)-N-[[2-(aminomethyl)-3-pyrid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.36 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 21 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 21 0.36 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 21 0.36 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) 2.67 7.12 -42.69 4 6 1 85 399.522 6 ↓
Hi High (pH 8-9.5) 2.67 6.67 -10.01 3 6 0 84 398.514 6 ↓
Mid Mid (pH 6-8) 2.67 7.07 -93.72 5 6 2 87 400.53 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-N-[[2-(aminomethyl)-3-pyridyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin (8S)-N-[[2-(aminomethyl)-3-pyrid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.36 Binding ≤ 10μM
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.36 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 10 0.37 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 21 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 19.8 0.36 Binding ≤ 1μM
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 19.8 0.36 Binding ≤ 10μM
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 21 0.36 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 4.2 0.39 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) 2.67 6.38 -45.92 4 6 1 85 399.522 6 ↓
Hi High (pH 8-9.5) 2.67 5.95 -13.17 3 6 0 84 398.514 6 ↓
Mid Mid (pH 6-8) 2.67 7.13 -90.56 5 6 2 87 400.53 6 ↓

Parameters Provided:

ring.id = 464194
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 = 464194 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=464194&filter.purchasability=annotated

Embed Link to Results