UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-2-cyano-N-[4-[[(E)-2-cyano-3-phenyl-prop-2-enoyl]amino]butyl]-3-phenyl-prop-2-enamide (E)-2-cyano-N-[4-[[(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) 3.21 9.15 -12.92 2 6 0 106 398.466 9 ↓

Analogs

40889354
40889354
6558268
6558268

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Popular Name: (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3-hydroxyphenyl)prop- (E)-2-cyano-N-[4-[[(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) 2.21 3.47 -18.54 4 8 0 146 430.464 9 ↓

Analogs

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Popular Name: (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(4-hydroxyphenyl)prop- (E)-2-cyano-N-[4-[[(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) 2.26 3.53 -16.46 4 8 0 146 430.464 9 ↓

Analogs

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Popular Name: (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enoyl]amino]butyl]-3-(3,4-di (E)-2-cyano-N-[4-[[(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 8000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYN1_HUMAN Q05193 Dynamin-1, Human 8000 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) 1.31 -0.82 -23.81 6 12 0 205 522.514 11 ↓
Hi High (pH 8-9.5) 1.31 0.11 -64.43 5 12 -1 208 521.506 11 ↓

Analogs

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Popular Name: (E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)-2-cyano-prop-2-enoyl]amino]butyl]-2-cyano-prop- (E)-3-(2-chlorophenyl)-N-[4-[[(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) 4.12 10.04 -11.22 2 6 0 106 467.356 9 ↓

Analogs

40868949
40868949

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Popular Name: (E)-3-(3-chlorophenyl)-N-[4-[[(E)-3-(3-chlorophenyl)-2-cyano-prop-2-enoyl]amino]butyl]-2-cyano-prop- (E)-3-(3-chlorophenyl)-N-[4-[[(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) 4.52 10.17 -15.92 2 6 0 106 467.356 9 ↓

Analogs

40889351
40889351
6429408
6429408

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Popular Name: (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]amino]butyl]-3-(3-methoxyphenyl)prop- (E)-2-cyano-N-[4-[[(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) 3.28 7.75 -18.32 2 8 0 124 458.518 11 ↓

Analogs

40889346
40889346

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Popular Name: (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]butyl]-3-(4-methoxyphenyl)prop- (E)-2-cyano-N-[4-[[(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) 3.33 7.81 -16.43 2 8 0 124 458.518 11 ↓

Analogs

16440960
16440960
40889355
40889355
5175341
5175341
7165705
7165705

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Popular Name: (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dimethoxyphen (E)-2-cyano-N-[4-[[(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) 2.51 7.63 -18.55 2 10 0 143 518.57 13 ↓

Analogs

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Popular Name: (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoyl]amino]butyl]-3-(3-hydroxy- (E)-2-cyano-N-[4-[[(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) 1.89 3.5 -22.53 4 10 0 165 490.516 11 ↓
Hi High (pH 8-9.5) 1.89 4.43 -65.67 3 10 -1 168 489.508 11 ↓

Analogs

40889368
40889368
6429402
6429402

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Popular Name: 4-[(E)-3-[4-[[(E)-3-(4-carboxyphenyl)-2-cyano-prop-2-enoyl]amino]butylamino]-2-cyano-3-oxo-prop-1-en 4-[(E)-3-[4-[[(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) 3.04 10.31 -106.02 2 10 -2 186 484.468 11 ↓

Parameters Provided:

ring.id = 223359
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 = 223359 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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