UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[6-(methoxymethyl)-2-pyridyl]methyl]-N-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine N-[[6-(methoxymethyl)-2-pyridyl]…

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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 1621 0.31 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 553 0.34 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 1621 0.31 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 553 0.34 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) 1.52 8.19 -96.59 4 5 2 67 356.514 9 ↓
Mid Mid (pH 6-8) 1.52 6.16 -84.09 4 5 2 67 356.514 9 ↓
Mid Mid (pH 6-8) 1.52 5.97 -47.99 3 5 1 66 355.506 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[6-(methoxymethyl)-2-pyridyl]methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine N-[[6-(methoxymethyl)-2-pyridyl]…

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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 1621 0.31 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 553 0.34 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 1621 0.31 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 553 0.34 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) 1.52 7.73 -96.24 4 5 2 67 356.514 9 ↓
Mid Mid (pH 6-8) 1.52 6.35 -93.16 4 5 2 67 356.514 9 ↓
Mid Mid (pH 6-8) 1.52 5.65 -47.21 3 5 1 66 355.506 9 ↓

Analogs

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Popular Name: 2-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyridin-3-ol 2-[[4-aminobutyl-[(8R)-5,6,7,8-t…

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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 129 0.40 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 113 0.41 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 129 0.40 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 113 0.41 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) 1.61 4.47 -95.82 5 5 2 78 328.46 7 ↓
Hi High (pH 8-9.5) 1.61 2.73 -45.57 4 5 1 77 327.452 7 ↓
Hi High (pH 8-9.5) 1.61 3.49 -69.87 3 5 0 80 326.444 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyridin-3-ol 2-[[4-aminobutyl-[(8S)-5,6,7,8-t…

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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 129 0.40 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 113 0.41 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 129 0.40 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 113 0.41 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) 1.61 5.09 -91.75 5 5 2 78 328.46 7 ↓
Hi High (pH 8-9.5) 1.61 3.75 -74.91 3 5 0 80 326.444 7 ↓
Hi High (pH 8-9.5) 1.61 2.98 -47.55 4 5 1 77 327.452 7 ↓

Analogs

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Popular Name: N-[(3,5-dimethyl-2-pyridyl)methyl]-N-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine N-[(3,5-dimethyl-2-pyridyl)methy…

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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 19 0.43 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 1 0.50 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 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 0.63 0.52 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) 2.71 8.29 -98.27 4 4 2 58 340.515 7 ↓
Mid Mid (pH 6-8) 2.71 7.24 -81.89 4 4 2 58 340.515 7 ↓
Mid Mid (pH 6-8) 2.71 6.52 -44.61 3 4 1 57 339.507 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-2-pyridyl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine N-[(3,5-dimethyl-2-pyridyl)methy…

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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 19 0.43 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 1 0.50 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 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 0.63 0.52 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) 2.71 8.94 -93.83 4 4 2 58 340.515 7 ↓
Mid Mid (pH 6-8) 2.71 7.51 -93.44 4 4 2 58 340.515 7 ↓
Mid Mid (pH 6-8) 2.71 6.81 -46.88 3 4 1 57 339.507 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-amino-2-pyridyl)methyl]-N-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine N-[(6-amino-2-pyridyl)methyl]-N-…

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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 49 0.43 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 30 0.44 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 49 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 30 0.44 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) 1.32 5.2 -78.26 6 5 2 84 327.476 7 ↓
Hi High (pH 8-9.5) 1.32 5.27 -46.25 5 5 1 83 326.468 7 ↓
Mid Mid (pH 6-8) 1.32 5.38 -154.69 7 5 3 85 328.484 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-amino-2-pyridyl)methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine N-[(6-amino-2-pyridyl)methyl]-N-…

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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 49 0.43 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 30 0.44 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 49 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 30 0.44 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) 1.32 3.82 -78.83 6 5 2 84 327.476 7 ↓
Hi High (pH 8-9.5) 1.32 4.87 -43.99 5 5 1 83 326.468 7 ↓
Mid Mid (pH 6-8) 1.32 4.55 -152.99 7 5 3 85 328.484 7 ↓

Parameters Provided:

ring.id = 465881
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 = 465881 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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