UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-N-[[4-(aminomethyl)oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinoli (8R)-N-[[4-(aminomethyl)oxazol-5…

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 1 0.43 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 7 0.39 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 1.3 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 7.2 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) 2.27 2.38 -57.06 4 7 1 98 389.483 6 ↓
Hi High (pH 8-9.5) 2.27 1.96 -11.4 3 7 0 97 388.475 6 ↓
Mid Mid (pH 6-8) 2.27 3.1 -93.81 5 7 2 100 390.491 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-N-[[4-(aminomethyl)oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinoli (8S)-N-[[4-(aminomethyl)oxazol-5…

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 1 0.43 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 7 0.39 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 1.3 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 7.2 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) 2.27 3.3 -45.84 4 7 1 98 389.483 6 ↓
Hi High (pH 8-9.5) 2.27 2.89 -9.82 3 7 0 97 388.475 6 ↓
Mid Mid (pH 6-8) 2.27 3.65 -112.03 5 7 2 100 390.491 6 ↓

Parameters Provided:

ring.id = 464193
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 = 464193 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=464193&filter.purchasability=annotated

Embed Link to Results