ZINC 12

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ZINC Item

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58304943

Analogs

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Popular Name: (2R)-5-ethoxy-2-methyl-N-(1,3,4-thiadiazol-2-yl)-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2R)-5-ethoxy-2-methyl-N-(1,3,4-…

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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)	2.73	4.93	-17.19	2	7	0	89	344.396	4	↓ MOL2 SDF SMILES Flexibase

58304944

Analogs

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Popular Name: (2S)-5-ethoxy-2-methyl-N-(1,3,4-thiadiazol-2-yl)-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2S)-5-ethoxy-2-methyl-N-(1,3,4-…

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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)	2.73	4.92	-17.34	2	7	0	89	344.396	4	↓ MOL2 SDF SMILES Flexibase

58341853

Analogs

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Popular Name: (2R)-5-ethoxy-2-methyl-N-(1-methylpyrazol-3-yl)-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2R)-5-ethoxy-2-methyl-N-(1-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)	2.59	5.98	-13.5	2	7	0	81	340.383	4	↓ MOL2 SDF SMILES Flexibase

58341854

Analogs

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Popular Name: (2S)-5-ethoxy-2-methyl-N-(1-methylpyrazol-3-yl)-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2S)-5-ethoxy-2-methyl-N-(1-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)	2.59	5.98	-13.61	2	7	0	81	340.383	4	↓ MOL2 SDF SMILES Flexibase

69514748

Analogs

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Popular Name: (2R)-N-(3,4-difluorophenyl)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2R)-N-(3,4-difluorophenyl)-5-et…

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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)	4.27	7.37	-13.78	2	5	0	63	372.371	4	↓ MOL2 SDF SMILES Flexibase

69514753

Analogs

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Popular Name: (2S)-N-(3,4-difluorophenyl)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2S)-N-(3,4-difluorophenyl)-5-et…

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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)	4.27	7.37	-14	2	5	0	63	372.371	4	↓ MOL2 SDF SMILES Flexibase

65492137

Analogs

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Popular Name: 1-[(2R)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]piperidine-4-carboxamide 1-[(2R)-5-ethoxy-2-methyl-3,8-di…

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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)	2.07	4.32	-17.65	3	7	0	98	371.437	4	↓ MOL2 SDF SMILES Flexibase

65492140

Analogs

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Popular Name: 1-[(2S)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]piperidine-4-carboxamide 1-[(2S)-5-ethoxy-2-methyl-3,8-di…

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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)	2.07	4.32	-17.84	3	7	0	98	371.437	4	↓ MOL2 SDF SMILES Flexibase

65521118

Analogs

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Popular Name: 1-[4-[(2R)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]piperazin-1-yl]-2-methyl-pr 1-[4-[(2R)-5-ethoxy-2-methyl-3,8…

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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)	2.90	7.74	-14.94	1	7	0	75	399.491	4	↓ MOL2 SDF SMILES Flexibase

65521120

Analogs

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Popular Name: 1-[4-[(2S)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]piperazin-1-yl]-2-methyl-pr 1-[4-[(2S)-5-ethoxy-2-methyl-3,8…

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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)	2.90	7.74	-15.2	1	7	0	75	399.491	4	↓ MOL2 SDF SMILES Flexibase

65538729

Analogs

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Popular Name: (2R)-N-(2,4-difluorophenyl)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2R)-N-(2,4-difluorophenyl)-5-et…

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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)	4.27	7.42	-8.7	2	5	0	63	372.371	4	↓ MOL2 SDF SMILES Flexibase

65538733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,4-difluorophenyl)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2S)-N-(2,4-difluorophenyl)-5-et…

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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)	4.27	7.42	-8.83	2	5	0	63	372.371	4	↓ MOL2 SDF SMILES Flexibase

65542335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-ethoxy-N-ethyl-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2R)-5-ethoxy-N-ethyl-2-methyl-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	4.35	-10.68	2	5	0	63	288.347	4	↓ MOL2 SDF SMILES Flexibase

65542339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-ethoxy-N-ethyl-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2S)-5-ethoxy-N-ethyl-2-methyl-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	4.35	-10.81	2	5	0	63	288.347	4	↓ MOL2 SDF SMILES Flexibase

65552591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-ethoxy-N-ethyl-2-methyl-N-phenyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2R)-5-ethoxy-N-ethyl-2-methyl-N…

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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)	4.63	10.04	-11.52	1	5	0	55	364.445	5	↓ MOL2 SDF SMILES Flexibase

65552592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-ethoxy-N-ethyl-2-methyl-N-phenyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2S)-5-ethoxy-N-ethyl-2-methyl-N…

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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)	4.63	10.04	-11.73	1	5	0	55	364.445	5	↓ MOL2 SDF SMILES Flexibase

69739118

Analogs

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Popular Name: 2-[(2R)-1-[(2R)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]-2-piperidyl]acetamide 2-[(2R)-1-[(2R)-5-ethoxy-2-methy…

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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)	3.68	5.93	-14.18	3	7	0	98	385.464	5	↓ MOL2 SDF SMILES Flexibase

69739119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[(2R)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]-2-piperidyl]acetamide 2-[(2S)-1-[(2R)-5-ethoxy-2-methy…

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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)	3.68	5.93	-13.92	3	7	0	98	385.464	5	↓ MOL2 SDF SMILES Flexibase

69739120

Analogs

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Popular Name: 2-[(2R)-1-[(2S)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]-2-piperidyl]acetamide 2-[(2R)-1-[(2S)-5-ethoxy-2-methy…

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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)	3.68	5.93	-14.25	3	7	0	98	385.464	5	↓ MOL2 SDF SMILES Flexibase

69739121

Analogs

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Popular Name: 2-[(2S)-1-[(2S)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]-2-piperidyl]acetamide 2-[(2S)-1-[(2S)-5-ethoxy-2-methy…

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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)	3.68	5.93	-14.14	3	7	0	98	385.464	5	↓ MOL2 SDF SMILES Flexibase

65577648

Analogs

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Popular Name: (2R)-N-[2-(dimethylamino)phenyl]-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2R)-N-[2-(dimethylamino)phenyl]…

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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)	4.07	8.47	-10.14	2	6	0	67	379.46	5	↓ MOL2 SDF SMILES Flexibase

65577652

Analogs

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Popular Name: (2S)-N-[2-(dimethylamino)phenyl]-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2S)-N-[2-(dimethylamino)phenyl]…

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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)	4.07	8.46	-10.29	2	6	0	67	379.46	5	↓ MOL2 SDF SMILES Flexibase

65589971

Analogs

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Popular Name: (2R)-N-(2-tert-butyl-5-methyl-pyrazol-3-yl)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-car (2R)-N-(2-tert-butyl-5-methyl-py…

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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)	4.00	8.73	-12.82	2	7	0	81	396.491	5	↓ MOL2 SDF SMILES Flexibase

65589972

Analogs

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Popular Name: (2S)-N-(2-tert-butyl-5-methyl-pyrazol-3-yl)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-car (2S)-N-(2-tert-butyl-5-methyl-py…

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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)	4.00	8.72	-12.97	2	7	0	81	396.491	5	↓ MOL2 SDF SMILES Flexibase

65596018

Analogs

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Popular Name: (2R)-5-ethoxy-N-(3-methoxy-2-pyridyl)-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2R)-5-ethoxy-N-(3-methoxy-2-pyr…

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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)	3.12	6.36	-15.24	2	7	0	85	367.405	5	↓ MOL2 SDF SMILES Flexibase

65596021

Analogs

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Popular Name: (2S)-5-ethoxy-N-(3-methoxy-2-pyridyl)-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxamide (2S)-5-ethoxy-N-(3-methoxy-2-pyr…

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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)	3.12	6.36	-15.45	2	7	0	85	367.405	5	↓ MOL2 SDF SMILES Flexibase

65603519

Analogs

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Popular Name: (3R,6S)-1-[(2R)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]-6-methyl-piperidine-3 (3R,6S)-1-[(2R)-5-ethoxy-2-methy…

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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)	2.40	5.13	-16.21	3	7	0	98	385.464	4	↓ MOL2 SDF SMILES Flexibase

65603522

Analogs

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Popular Name: (3S,6S)-1-[(2R)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]-6-methyl-piperidine-3 (3S,6S)-1-[(2R)-5-ethoxy-2-methy…

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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)	2.40	4.87	-12.4	3	7	0	98	385.464	4	↓ MOL2 SDF SMILES Flexibase

65603525

Analogs

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Popular Name: (3R,6R)-1-[(2R)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]-6-methyl-piperidine-3 (3R,6R)-1-[(2R)-5-ethoxy-2-methy…

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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)	2.40	4.91	-12.12	3	7	0	98	385.464	4	↓ MOL2 SDF SMILES Flexibase

65603528

Analogs

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Popular Name: (3S,6R)-1-[(2R)-5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carbonyl]-6-methyl-piperidine-3 (3S,6R)-1-[(2R)-5-ethoxy-2-methy…

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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)	2.40	4.84	-12.94	3	7	0	98	385.464	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 179995
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 = 179995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=179995&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": "179995"        

    });
</script>

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations