ZINC 12

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ZINC Item

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13269142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoic 2-[[(E)-2-cyano-3-[4-[(2-fluorop…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.00	11.19	-59.46	1	6	-1	102	415.4	7	↓ MOL2 SDF SMILES Flexibase

13269145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoic 2-[[(E)-2-cyano-3-[4-[(3-fluorop…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.03	11.09	-58.2	1	6	-1	102	415.4	7	↓ MOL2 SDF SMILES Flexibase

13269148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(E)-3-(4-benzyloxy-5-methoxy-2-nitro-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic 2-[[(E)-3-(4-benzyloxy-5-methoxy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	11.48	-54.98	1	10	-1	157	472.433	9	↓ MOL2 SDF SMILES Flexibase

23922948

Analogs

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Popular Name: (E)-3-(4-benzyloxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide (E)-3-(4-benzyloxyphenyl)-N-[4-(…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.08	12.16	-16.91	1	4	0	62	368.436	7	↓ MOL2 SDF SMILES Flexibase

13425505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (E)-3-[4-[(4-bromophenyl)methoxy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.94	12.85	-8.46	1	4	0	62	502.195	6	↓ MOL2 SDF SMILES Flexibase

1383618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-(benzyloxy)phenyl]-N-(4-methoxyphenyl)-2-propenamide (E)-3-[4-(benzyloxy)phenyl]-N-(4…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.18	0.85	-12.25	1	4	0	47	359.425	7	↓ MOL2 SDF SMILES Flexibase

1383702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-{4-[(4-bromobenzyl)oxy]phenyl}-N-(3-methoxyphenyl)-2-propenamide (E)-3-{4-[(4-bromobenzyl)oxy]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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.96	0.09	-14.62	1	4	0	47	438.321	7	↓ MOL2 SDF SMILES Flexibase

1383704

Analogs

1946078

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-{4-[(4-bromobenzyl)oxy]phenyl}-N-(4-methoxyphenyl)-2-propenamide (E)-3-{4-[(4-bromobenzyl)oxy]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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.98	0.09	-12.27	1	4	0	47	438.321	7	↓ MOL2 SDF SMILES Flexibase

13799413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-phenyl]-N-(4-fluorophenyl)prop-2-enamide (Z)-2-cyano-3-[4-[(2,4-dichlorop…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.88	12.38	-10.19	1	5	0	71	471.315	7	↓ MOL2 SDF SMILES Flexibase

13799860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-phenyl-prop-2-enamide (Z)-2-cyano-3-[3,5-dichloro-4-[(…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.22	12.66	-9.85	1	4	0	62	441.289	6	↓ MOL2 SDF SMILES Flexibase

1787323

Analogs

1946734
1956940
1956944
1956952
1956969

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-(2,6-dichlorobenzyl)oxy-3-methoxy-phenyl]-N-(2,6-diethylphenyl)acrylamide (E)-3-[4-(2,6-dichlorobenzyl)oxy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.77	14.52	-13.71	1	4	0	48	484.423	9	↓ MOL2 SDF SMILES Flexibase

1787326

Analogs

1958212

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(E)-3-[4-(2,6-dichlorobenzyl)oxy-3-methoxy-phenyl]acryloyl]amino]benzoic-acid-methyl-ester 2-[[(E)-3-[4-(2,6-dichlorobenzyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.27	12.74	-14.14	1	6	0	74	486.351	9	↓ MOL2 SDF SMILES Flexibase

1787328

Analogs

1946738

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(E)-3-[4-(2,6-dichlorobenzyl)oxy-3-methoxy-phenyl]acryloyl]amino]benzamide 2-[[(E)-3-[4-(2,6-dichlorobenzyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	8.97	-18.65	3	6	0	91	471.34	8	↓ MOL2 SDF SMILES Flexibase

1787334

Analogs

1956936
1956940
1956944
1956959
1956975

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(4-acetylphenyl)-3-[4-(2,6-dichlorobenzyl)oxy-3-methoxy-phenyl]acrylamide (E)-N-(4-acetylphenyl)-3-[4-(2,6…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.87	1.33	-19.75	1	5	0	64	470.352	8	↓ MOL2 SDF SMILES Flexibase

1787341

Analogs

1958934
1958938
1958941
1958948
1958971

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-benzoxy-3-bromo-5-methoxy-phenyl)-N-(2-ethyl-6-methyl-phenyl)acrylamide (E)-3-(4-benzoxy-3-bromo-5-metho…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.97	13.89	-12.84	1	4	0	48	480.402	8	↓ MOL2 SDF SMILES Flexibase

1787344

Analogs

1958938
1958941
1958948
1958971
1958976

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-benzoxy-3-bromo-5-methoxy-phenyl)-N-(2,6-diethylphenyl)acrylamide (E)-3-(4-benzoxy-3-bromo-5-metho…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.44	14.68	-12.57	1	4	0	48	494.429	9	↓ MOL2 SDF SMILES Flexibase

2784834

Analogs

12418888

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-chloro-4-[2-[(4-chlorophenyl)carbamoyl]-2-cyano-vinyl]-6-methoxy-phenoxy]methyl]benzoic 4-[[2-chloro-4-[2-[(4-chlorophen…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.82	1.65	-59.71	1	7	-1	111	496.326	8	↓ MOL2 SDF SMILES Flexibase

2784935

Analogs

12428655

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-[(E)-3-(4-chloroanilino)-2-cyano-3-keto-prop-1-enyl]phenoxy]methyl]benzoate 3-[[4-[(E)-3-(4-chloroanilino)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.41	1.32	-58.03	1	6	-1	102	431.855	7	↓ MOL2 SDF SMILES Flexibase

2785400

Analogs

34868800

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-cyano-3-[4-(2-methylbenzyl)oxyphenyl]-N-phenyl-acrylamide (E)-2-cyano-3-[4-(2-methylbenzyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.24	2.26	-9.47	1	4	0	62	368.436	6	↓ MOL2 SDF SMILES Flexibase

2801184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-benzoxyphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-acrylamide (E)-3-(4-benzoxyphenyl)-N-[2-chl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.34	12.71	-9.1	1	4	0	62	456.851	7	↓ MOL2 SDF SMILES Flexibase

2807421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-cyano-3-[4-(4-fluorobenzyl)oxyphenyl]-N-(o-tolyl)acrylamide (E)-2-cyano-3-[4-(4-fluorobenzyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.41	3.2	-9.7	1	4	0	62	386.426	6	↓ MOL2 SDF SMILES Flexibase

15939002

Analogs

12363867

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-phenyl-prop-2-enamide (Z)-2-cyano-3-[4-[(3,4-dichlorop…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.13	12.32	-9.74	1	4	0	62	423.299	6	↓ MOL2 SDF SMILES Flexibase

15939006

Analogs

35129108

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-(p-tolyl)prop-2-enamide (Z)-3-[3-bromo-4-[(2-cyanophenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.73	13.13	-11.5	1	5	0	86	472.342	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25237
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 = 25237 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25237&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "25237"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was