UCSF
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Analogs

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Popular Name: N4,N9-diphenylbenzo[f]benzofuran-4,9-diimine N4,N9-diphenylbenzo[f]benzofuran…

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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) 6.71 11.45 -9.79 0 3 0 38 348.405 2 ↓

Analogs

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Popular Name: N4,N9-bis(4-fluorophenyl)benzo[f]benzofuran-4,9-diimine N4,N9-bis(4-fluorophenyl)benzo[f…

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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) 7.04 11.58 -7.24 0 3 0 38 384.385 2 ↓

Analogs

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Popular Name: N4,N9-bis(4-methoxyphenyl)benzo[f]benzofuran-4,9-diimine N4,N9-bis(4-methoxyphenyl)benzo[…

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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) 6.83 10.07 -9.95 0 5 0 56 408.457 4 ↓

Analogs

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Popular Name: 4-ethyl-N-(4-{[(4-ethylphenyl)sulfonyl]imino}-1(4H)-naphthalenylidene)benzenesulfonamide 4-ethyl-N-(4-{[(4-ethylphenyl)su…

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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) 6.74 9.87 -16.92 0 6 0 93 492.622 6 ↓

Analogs

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Popular Name: 4-ethyl-N-(4-{[(4-ethylphenyl)sulfonyl]imino}-1(4H)-naphthalenylidene)benzenesulfonamide 4-ethyl-N-(4-{[(4-ethylphenyl)su…

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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) 6.74 9.88 -19.22 0 6 0 93 492.622 6 ↓
Ref Reference (pH 7) 6.74 9.85 -20.93 0 6 0 93 492.622 6 ↓

Analogs

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Popular Name: N4,N9-bis(4-chlorophenyl)benzo[f]benzofuran-4,9-diimine N4,N9-bis(4-chlorophenyl)benzo[f…

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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) 8.07 12.49 -6.68 0 3 0 38 417.295 2 ↓

Analogs

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Popular Name: N4,N9-bis(4-nitrophenyl)benzo[f]benzofuran-4,9-diimine N4,N9-bis(4-nitrophenyl)benzo[f]…

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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) 6.63 12.86 -11.26 0 9 0 130 438.399 4 ↓

Analogs

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Popular Name: N4,N9-bis[4-(trifluoromethyl)phenyl]benzo[f]benzofuran-4,9-diimine N4,N9-bis[4-(trifluoromethyl)phe…

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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) 8.41 13.44 -7.19 0 3 0 38 484.399 4 ↓

Analogs

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Popular Name: (6Z)-4-hydroxy-6-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3-[(2R)-2-methylaziridin-1-yl]c (6Z)-4-hydroxy-6-[6-methoxy-7-(2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 540 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 206 0.31 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 206 0.31 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) -1.42 3.3 -33.7 1 9 0 115 410.43 6 ↓

Analogs

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Popular Name: (6Z)-4-hydroxy-6-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3-[(2S)-2-methylaziridin-1-yl]c (6Z)-4-hydroxy-6-[6-methoxy-7-(2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 540 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 206 0.31 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 206 0.31 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) -1.42 3.29 -33.73 1 9 0 115 410.43 6 ↓

Analogs

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Popular Name: Bandrowski's base Bandrowski's base

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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) 2.35 0.88 -7.46 8 6 0 129 318.384 2 ↓

Analogs

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Popular Name: (3Z,6Z)-3,6-bis[(2-ethoxyphenyl)imino]-2,5-dimethoxy-cyclohexa-1,4-diene-1,4-diol (3Z,6Z)-3,6-bis[(2-ethoxyphenyl)…

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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 5.71 -56.78 1 8 -1 105 437.472 8 ↓
Hi High (pH 8-9.5) 5.53 6.2 -45.72 1 8 -1 105 437.472 8 ↓

Parameters Provided:

ring.id = 38986
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 = 38986 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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