ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53298065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	2.60	8.55	-18.21	3	8	0	121	440.459	4	↓ MOL2 SDF SMILES Flexibase

53313949

Analogs

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Popular Name: ethyl ethyl

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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)	4.04	11.02	-17.87	3	8	0	121	482.54	7	↓ MOL2 SDF SMILES Flexibase

1784246

Analogs

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Popular Name: 3'-(2-methoxyethyl) 5'-methyl 2'-amino-1,3-dihydro-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[2H-indole-3,4'-(4'H)-pyran]-3',5'-dicarboxylate 3'-(2-methoxyethyl) 5'-methyl 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)	0.50	0.34	-16.13	3	11	0	152	446.412	10	↓ MOL2 SDF SMILES Flexibase

1784247

Analogs

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Popular Name: 3'-(2-methoxyethyl) 5'-methyl 2'-amino-1,3-dihydro-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[2H-indole-3,4'-(4'H)-pyran]-3',5'-dicarboxylate 3'-(2-methoxyethyl) 5'-methyl 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)	0.50	0.34	-15.22	3	11	0	152	446.412	10	↓ MOL2 SDF SMILES Flexibase

1786655

Analogs

6237913
16033732

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-methoxyethyl) 3-methyl 2-amino-5'-bromo-1',3'-dihydro-6-methyl-2'-oxospiro[4H-pyran-4,3'-(2'H)-indole]-3,5-dicarboxylate 5-(2-methoxyethyl) 3-methyl 2-am…

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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)	1.84	-1.33	-11.61	3	9	0	126	467.272	7	↓ MOL2 SDF SMILES Flexibase

1786656

Analogs

6237913
16033732

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-methoxyethyl) 3-methyl 2-amino-5'-bromo-1',3'-dihydro-6-methyl-2'-oxospiro[4H-pyran-4,3'-(2'H)-indole]-3,5-dicarboxylate 5-(2-methoxyethyl) 3-methyl 2-am…

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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)	1.84	-1.31	-13	3	9	0	126	467.272	7	↓ MOL2 SDF SMILES Flexibase

1792357

Analogs

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Popular Name: (3R)-1-allyl-2'-amino-2-keto-6'-methyl-spiro[indoline-3,4'-pyran]-3',5'-dicarboxylic-acid-O5'-(2-met (3R)-1-allyl-2'-amino-2-keto-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)	1.94	1.22	-19.86	2	9	0	117	428.441	9	↓ MOL2 SDF SMILES Flexibase

1792358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-allyl-2'-amino-2-keto-6'-methyl-spiro[indoline-3,4'-pyran]-3',5'-dicarboxylic-acid-O5'-(2-met (3S)-1-allyl-2'-amino-2-keto-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)	1.94	1.54	-16.36	2	9	0	117	428.441	9	↓ MOL2 SDF SMILES Flexibase

2090285

Analogs

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Popular Name: (3R)-2'-amino-2-keto-6'-methyl-spiro[indoline-3,4'-pyran]-3',5'-dicarboxylic-acid-O5'-allyl-ester-O3 (3R)-2'-amino-2-keto-6'-methyl-s…

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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)	1.90	-0.04	-13.99	3	8	0	116	370.361	6	↓ MOL2 SDF SMILES Flexibase

2090657

Analogs

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Popular Name: (3R)-5'-acetyl-2'-amino-5-bromo-2-keto-6'-methyl-spiro[indoline-3,4'-pyran]-3'-carboxylic-acid-2-met (3R)-5'-acetyl-2'-amino-5-bromo-…

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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)	1.52	-2.51	-15.65	3	8	0	116	451.273	6	↓ MOL2 SDF SMILES Flexibase

2807180

Analogs

6237913
16033732

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2'-amino-5-bromo-2-keto-6'-methyl-spiro[indoline-3,4'-pyran]-3',5'-dicarboxylic-acid-O5'-ethyl- (3S)-2'-amino-5-bromo-2-keto-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)	2.21	-1.36	-11.6	3	9	0	126	481.299	8	↓ MOL2 SDF SMILES Flexibase

2807181

Analogs

6237913
16033732

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2'-amino-5-bromo-2-keto-6'-methyl-spiro[indoline-3,4'-pyran]-3',5'-dicarboxylic-acid-O5'-ethyl- (3R)-2'-amino-5-bromo-2-keto-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)	2.21	-2.08	-15.36	3	9	0	126	481.299	8	↓ MOL2 SDF SMILES Flexibase

2807182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-5'-acetyl-2'-amino-5-bromo-2-keto-6'-phenyl-spiro[indoline-3,4'-pyran]-3'-carboxylic-acid-ethyl (3R)-5'-acetyl-2'-amino-5-bromo-…

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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)	2.75	-1.2	-15.18	3	7	0	107	483.318	5	↓ MOL2 SDF SMILES Flexibase

2807183

Analogs

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Popular Name: (3S)-5'-acetyl-2'-amino-5-bromo-2-keto-6'-phenyl-spiro[indoline-3,4'-pyran]-3'-carboxylic-acid-ethyl (3S)-5'-acetyl-2'-amino-5-bromo-…

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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)	2.75	6.81	-18.94	3	7	0	108	483.318	5	↓ MOL2 SDF SMILES Flexibase

2807189

Analogs

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Popular Name: (3R)-2'-amino-5-bromo-2-keto-6'-methyl-spiro[indoline-3,4'-pyran]-3',5'-dicarboxylic-acid-dimethyl-e (3R)-2'-amino-5-bromo-2-keto-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)	2.04	3.22	-14.95	3	8	0	117	423.219	4	↓ MOL2 SDF SMILES Flexibase

2807190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2'-amino-5-bromo-2-keto-6'-methyl-spiro[indoline-3,4'-pyran]-3',5'-dicarboxylic-acid-dimethyl-e (3S)-2'-amino-5-bromo-2-keto-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)	2.04	3.41	-14.96	3	8	0	117	423.219	4	↓ MOL2 SDF SMILES Flexibase

2807191

Analogs

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Popular Name: (3R)-2'-amino-5-bromo-2-keto-6'-methyl-spiro[indoline-3,4'-pyran]-3',5'-dicarboxylic-acid-O5'-tert-b (3R)-2'-amino-5-bromo-2-keto-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)	3.02	5.8	-17.57	3	9	0	126	509.353	8	↓ MOL2 SDF SMILES Flexibase

2807192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2'-amino-5-bromo-2-keto-6'-methyl-spiro[indoline-3,4'-pyran]-3',5'-dicarboxylic-acid-O5'-tert-b (3S)-2'-amino-5-bromo-2-keto-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)	3.02	5.16	-12.46	3	9	0	126	509.353	8	↓ MOL2 SDF SMILES Flexibase

2807193

Analogs

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Popular Name: (3R)-2'-amino-6'-tert-butyl-2-keto-spiro[indoline-3,4'-pyran]-3',5'-dicarboxylic-acid-O3'-(2-methoxy (3R)-2'-amino-6'-tert-butyl-2-ke…

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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)	2.38	4.27	-15.28	3	9	0	126	430.457	8	↓ MOL2 SDF SMILES Flexibase

2807194

Analogs

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Popular Name: (3S)-2'-amino-6'-tert-butyl-2-keto-spiro[indoline-3,4'-pyran]-3',5'-dicarboxylic-acid-O3'-(2-methoxy (3S)-2'-amino-6'-tert-butyl-2-ke…

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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)	2.38	4.07	-12.82	3	9	0	126	430.457	8	↓ MOL2 SDF SMILES Flexibase

2807219

Analogs

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Popular Name: (3S)-6'-amino-5'-ethynyl-2-keto-2'-methyl-spiro[indoline-3,4'-pyran]-3'-carboxylic-acid-isopropyl-es (3S)-6'-amino-5'-ethynyl-2-keto-…

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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)	2.29	0.31	-12.54	3	6	0	90	338.363	3	↓ MOL2 SDF SMILES Flexibase

2807220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6'-amino-5'-ethynyl-2-keto-2'-methyl-spiro[indoline-3,4'-pyran]-3'-carboxylic-acid-isopropyl-es (3R)-6'-amino-5'-ethynyl-2-keto-…

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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)	2.29	0.29	-12.44	3	6	0	90	338.363	3	↓ MOL2 SDF SMILES Flexibase

55104406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2'-amino-5'-benzoyl-6'-methyl-1-(1-naphthyl)-2-oxo-spiro[indoline-3,4'-pyran]-3'-carbonitrile (3S)-2'-amino-5'-benzoyl-6'-meth…

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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)	5.57	13.32	-20.05	2	6	0	96	483.527	3	↓ MOL2 SDF SMILES Flexibase

55104669

Analogs

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Popular Name: (3S)-5'-acetyl-2'-amino-1-[(4-chlorophenyl)methyl]-6'-methoxy-2-oxo-spiro[indoline-3,4'-pyran]-3'-ca (3S)-5'-acetyl-2'-amino-1-[(4-ch…

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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)	2.21	8.92	-19.24	2	7	0	106	435.867	4	↓ MOL2 SDF SMILES Flexibase

55104671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-5'-acetyl-2'-amino-1-[(4-chlorophenyl)methyl]-6'-methoxy-2-oxo-spiro[indoline-3,4'-pyran]-3'-ca (3R)-5'-acetyl-2'-amino-1-[(4-ch…

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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)	2.21	9.77	-16.49	2	7	0	106	435.867	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38752
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 = 38752 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38752&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": "38752"        

    });
</script>

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