UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43490906
43490906

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Popular Name: (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-di (E)-2-cyano-N-[6-[[(E)-2-cyano-3…

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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) 2.32 0.74 -23.61 6 12 0 205 550.568 13 ↓
Hi High (pH 8-9.5) 2.32 1.65 -64.44 5 12 -1 208 549.56 13 ↓

Analogs

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Popular Name: (E)-2-cyano-N-[6-[[(E)-2-cyano-3-phenyl-prop-2-enoyl]amino]hexyl]-3-phenyl-prop-2-enamide (E)-2-cyano-N-[6-[[(E)-2-cyano-3…

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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) 4.22 10.71 -12.77 2 6 0 106 426.52 11 ↓

Analogs

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Popular Name: (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3-hydroxyphenyl)prop- (E)-2-cyano-N-[6-[[(E)-2-cyano-3…

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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) 3.22 5.03 -18.41 4 8 0 146 458.518 11 ↓
Hi High (pH 8-9.5) 3.22 5.79 -59.26 3 8 -1 149 457.51 11 ↓

Analogs

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Popular Name: (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(4-hydroxyphenyl)prop- (E)-2-cyano-N-[6-[[(E)-2-cyano-3…

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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) 3.27 5.09 -16.44 4 8 0 146 458.518 11 ↓

Analogs

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Popular Name: (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4,5-trihydro (E)-2-cyano-N-[6-[[(E)-2-cyano-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYN1-2-E Dynamin-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYN1_HUMAN Q05193 Dynamin-1, Human 6000 0.19 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) 1.71 -3.38 -26.5 8 12 0 227 522.514 11 ↓
Hi High (pH 8-9.5) 1.71 -2.47 -63.89 7 12 -1 230 521.506 11 ↓

Analogs

5756747
5756747

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Popular Name: (E)-3-(2-chlorophenyl)-N-[6-[[(E)-3-(2-chlorophenyl)-2-cyano-prop-2-enoyl]amino]hexyl]-2-cyano-prop- (E)-3-(2-chlorophenyl)-N-[6-[[(E…

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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) 5.13 11.6 -11.18 2 6 0 106 495.41 11 ↓

Analogs

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Popular Name: (E)-3-(3-chlorophenyl)-N-[6-[[(E)-3-(3-chlorophenyl)-2-cyano-prop-2-enoyl]amino]hexyl]-2-cyano-prop- (E)-3-(3-chlorophenyl)-N-[6-[[(E…

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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) 5.53 11.73 -15.89 2 6 0 106 495.41 11 ↓

Analogs

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Popular Name: (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3-methoxyphenyl)prop- (E)-2-cyano-N-[6-[[(E)-2-cyano-3…

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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) 4.29 9.31 -18.3 2 8 0 124 486.572 13 ↓

Analogs

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Popular Name: (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexyl]-3-(4-methoxyphenyl)prop- (E)-2-cyano-N-[6-[[(E)-2-cyano-3…

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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) 4.34 9.37 -16.35 2 8 0 124 486.572 13 ↓

Analogs

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Popular Name: (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoyl]amino]hexyl]-3-(3-hydroxy- (E)-2-cyano-N-[6-[[(E)-2-cyano-3…

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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) 2.90 5.05 -22.46 4 10 0 165 518.57 13 ↓
Hi High (pH 8-9.5) 2.90 5.98 -65.63 3 10 -1 168 517.562 13 ↓

Analogs

5765978
5765978

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Popular Name: 4-[(E)-3-[6-[[(E)-3-(4-carboxyphenyl)-2-cyano-prop-2-enoyl]amino]hexylamino]-2-cyano-3-oxo-prop-1-en 4-[(E)-3-[6-[[(E)-3-(4-carboxyph…

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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) 4.05 11.87 -105.54 2 10 -2 186 512.522 13 ↓

Parameters Provided:

ring.id = 3759
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 = 3759 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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