UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-1-(2-pyridyl)-N-[(1S)-1-(2-pyridyl)ethyl]ethanamine (1R)-1-(2-pyridyl)-N-[(1S)-1-(2-…

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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) 1.67 6.28 -28.8 2 3 1 42 228.319 4 ↓
Hi High (pH 8-9.5) 1.67 5.23 -6.55 1 3 0 38 227.311 4 ↓

Analogs

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Popular Name: (1S)-1-(2-pyridyl)-N-[(1S)-1-(2-pyridyl)ethyl]ethanamine (1S)-1-(2-pyridyl)-N-[(1S)-1-(2-…

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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) 1.67 6.31 -30.65 2 3 1 42 228.319 4 ↓
Hi High (pH 8-9.5) 1.67 5.06 -7.45 1 3 0 38 227.311 4 ↓

Analogs

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Popular Name: (1R)-1-(2-pyridyl)-N-[(1R)-1-(2-pyridyl)ethyl]ethanamine (1R)-1-(2-pyridyl)-N-[(1R)-1-(2-…

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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) 1.67 6.31 -30.67 2 3 1 42 228.319 4 ↓
Hi High (pH 8-9.5) 1.67 5.08 -7.46 1 3 0 38 227.311 4 ↓

Analogs

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Popular Name: 2-[[isobutyl(2-pyridylmethyl)amino]methyl]-6-methyl-pyridin-3-ol 2-[[isobutyl(2-pyridylmethyl)ami…

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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) 2.09 7.17 -41.98 2 4 1 55 286.399 6 ↓
Mid Mid (pH 6-8) 2.09 5.71 -19.07 1 4 0 53 285.391 6 ↓

Analogs

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Popular Name: 2-[[(5-ethyl-2-pyridyl)methyl-methyl-amino]methyl]pyridine-3-carboxylic 2-[[(5-ethyl-2-pyridyl)methyl-me…

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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 8.43 -37.9 1 5 0 70 285.347 6 ↓
Mid Mid (pH 6-8) 1.63 6.84 -40.29 1 5 0 70 285.347 6 ↓
Mid Mid (pH 6-8) 1.63 6.42 -54.65 0 5 -1 69 284.339 6 ↓

Analogs

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Popular Name: N-[(3-tert-butyl-2-pyridyl)methyl]-N-[(1S)-1-(2-pyridyl)ethyl]butane-1,4-diamine N-[(3-tert-butyl-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 18 0.43 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 2 0.49 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 18 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1.6 0.49 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) 2.75 9.63 -89.8 4 4 2 58 342.531 9 ↓
Mid Mid (pH 6-8) 2.75 8.12 -43.29 3 4 1 57 341.523 9 ↓

Analogs

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Popular Name: N-[(3-tert-butyl-2-pyridyl)methyl]-N-[(1R)-1-(2-pyridyl)ethyl]butane-1,4-diamine N-[(3-tert-butyl-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 18 0.43 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 2 0.49 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 18 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1.6 0.49 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) 2.75 8.77 -93.69 4 4 2 58 342.531 9 ↓
Mid Mid (pH 6-8) 2.75 6.61 -46.42 3 4 1 57 341.523 9 ↓

Analogs

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Popular Name: N-[(6-methyl-2-pyridyl)methyl]-N-[(1S)-1-(2-pyridyl)ethyl]butane-1,4-diamine N-[(6-methyl-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 183 0.43 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 15 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 183 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 15 0.50 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) 0.76 7.64 -101.28 4 4 2 58 300.45 8 ↓
Mid Mid (pH 6-8) 0.76 6.24 -85.52 4 4 2 58 300.45 8 ↓
Mid Mid (pH 6-8) 0.76 5.67 -42.81 3 4 1 57 299.442 8 ↓

Analogs

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Popular Name: N-[(6-methyl-2-pyridyl)methyl]-N-[(1R)-1-(2-pyridyl)ethyl]butane-1,4-diamine N-[(6-methyl-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 183 0.43 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 15 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 183 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 15 0.50 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) 0.76 7.22 -93.2 4 4 2 58 300.45 8 ↓
Mid Mid (pH 6-8) 0.76 6.31 -82.54 4 4 2 58 300.45 8 ↓
Mid Mid (pH 6-8) 0.76 5.47 -44.34 3 4 1 57 299.442 8 ↓

Analogs

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Popular Name: N-[(3,5-dimethyl-2-pyridyl)methyl]-N-[(1S)-1-(2-pyridyl)ethyl]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 20 0.47 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 2 0.53 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 20 0.47 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1.8 0.53 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) 1.92 8.94 -95.52 4 4 2 58 314.477 8 ↓
Mid Mid (pH 6-8) 1.92 7.59 -92.13 4 4 2 58 314.477 8 ↓
Mid Mid (pH 6-8) 1.92 6.88 -45.3 3 4 1 57 313.469 8 ↓

Analogs

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Popular Name: N-[(3,5-dimethyl-2-pyridyl)methyl]-N-[(1R)-1-(2-pyridyl)ethyl]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 20 0.47 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 2 0.53 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 20 0.47 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1.8 0.53 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) 1.92 8.56 -94.32 4 4 2 58 314.477 8 ↓
Mid Mid (pH 6-8) 1.92 6.71 -92.09 4 4 2 58 314.477 8 ↓
Mid Mid (pH 6-8) 1.92 6.76 -45.56 3 4 1 57 313.469 8 ↓

Analogs

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Popular Name: N-[(5-bromo-2-pyridyl)methyl]-1-(2-pyridyl)methanamine N-[(5-bromo-2-pyridyl)methyl]-1-…

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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) 1.53 5.21 -41.46 2 3 1 42 279.161 4 ↓
Mid Mid (pH 6-8) 1.53 3.83 -5.83 1 3 0 38 278.153 4 ↓

Analogs

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Popular Name: (1S)-N-[(6-methoxy-2-pyridyl)methyl]-1-(2-pyridyl)ethanamine (1S)-N-[(6-methoxy-2-pyridyl)met…

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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) 1.51 3.88 -37.34 2 4 1 52 244.318 5 ↓
Mid Mid (pH 6-8) 1.51 2.68 -7.8 1 4 0 47 243.31 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(6-methoxy-2-pyridyl)methyl]-1-(2-pyridyl)ethanamine (1R)-N-[(6-methoxy-2-pyridyl)met…

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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) 1.51 3.88 -38.24 2 4 1 52 244.318 5 ↓
Mid Mid (pH 6-8) 1.51 2.67 -7.61 1 4 0 47 243.31 5 ↓

Analogs

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Popular Name: N-[(6-methoxy-2-pyridyl)methyl]-1-(6-methyl-2-pyridyl)methanamine N-[(6-methoxy-2-pyridyl)methyl]-…

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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) 1.01 3.71 -41.12 2 4 1 52 244.318 5 ↓
Mid Mid (pH 6-8) 1.01 2.33 -7.68 1 4 0 47 243.31 5 ↓

Analogs

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Popular Name: N-[(6-methoxy-2-pyridyl)methyl]-1-(3-methyl-2-pyridyl)methanamine N-[(6-methoxy-2-pyridyl)methyl]-…

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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) 1.74 3.66 -40.42 2 4 1 52 244.318 5 ↓
Mid Mid (pH 6-8) 1.74 2.27 -7.41 1 4 0 47 243.31 5 ↓

Parameters Provided:

ring.id = 23944
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 = 23944 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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