ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

39265830

Analogs

2091961

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-3-oxo-N-(2-pyrrol-1-ylethyl)-1,2,5,6,11a,11b-hexahydroindolizino[8,7-b (2S,5S,11aS,11bR)-2-acetamido-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)	0.64	6.64	-24.11	3	8	0	99	419.485	5	↓ MOL2 SDF SMILES Flexibase

39265831

Analogs

2096482
2149789

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-(4-chlorophenyl)-3-oxo-1,2,5,6,11a,11b-hexahydroindolizino[8,7-b]ind (2S,5S,11aS,11bR)-2-acetamido-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)	2.41	7.16	-21.11	3	7	0	94	436.899	3	↓ MOL2 SDF SMILES Flexibase

39265832

Analogs

2122620
2122618

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-3-oxo-N-(2-thienylmethyl)-1,2,5,6,11a,11b-hexahydroindolizino[8,7-b]in (2S,5S,11aS,11bR)-2-acetamido-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)	1.33	5.88	-20.66	3	7	0	94	422.51	4	↓ MOL2 SDF SMILES Flexibase

39265833

Analogs

2095956
2102009

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,2,5,6,11a,11b-hexahydroindolizi (2S,5S,11aS,11bR)-2-acetamido-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)	1.32	5.42	-23.19	3	9	0	113	460.49	4	↓ MOL2 SDF SMILES Flexibase

39265834

Analogs

2096482
28530656

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-(1,3-benzothiazol-6-yl)-3-oxo-1,2,5,6,11a,11b-hexahydroindolizino[8, (2S,5S,11aS,11bR)-2-acetamido-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)	2.14	6.09	-25.11	3	8	0	107	459.531	3	↓ MOL2 SDF SMILES Flexibase

39265835

Analogs

29346556

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-(4-fluorophenyl)-3-oxo-1,2,5,6,11a,11b-hexahydroindolizino[8,7-b]ind (2S,5S,11aS,11bR)-2-acetamido-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)	1.90	6.71	-21.69	3	7	0	94	420.444	3	↓ MOL2 SDF SMILES Flexibase

39265836

Analogs

16042880

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-[(4-dimethylaminophenyl)methyl]-3-oxo-1,2,5,6,11a,11b-hexahydroindol (2S,5S,11aS,11bR)-2-acetamido-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)	1.54	7.17	-21.38	3	8	0	98	459.55	5	↓ MOL2 SDF SMILES Flexibase

39265837

Analogs

2121001
2149789

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,5S,11aS,11bR)-5-[(3-chloroanilino)carbamoyl]-3-oxo-1,2,5,6,11a,11b-hexahydroindolizino[8,7-b] N-[(2S,5S,11aS,11bR)-5-[(3-chlor…

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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)	2.15	6.74	-21.49	4	8	0	106	451.914	4	↓ MOL2 SDF SMILES Flexibase

39265838

Analogs

2150207

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-methyl-3-oxo-N-[2-(2-pyridyl)ethyl]-1,2,5,6,11a,11b-hexahydroindoliz (2S,5S,11aS,11bR)-2-acetamido-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)	0.91	7.51	-22.89	2	8	0	98	445.523	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	7.87	-49.18	3	8	1	100	446.531	5	↓ MOL2 SDF SMILES Flexibase

39265839

Analogs

20410966

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-(6-methoxy-3-pyridyl)-3-oxo-1,2,5,6,11a,11b-hexahydroindolizino[8,7- (2S,5S,11aS,11bR)-2-acetamido-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)	1.06	3.37	-22.56	3	9	0	116	433.468	4	↓ MOL2 SDF SMILES Flexibase

39265840

Analogs

2148322

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-3-oxo-N-[2-(2-thienyl)ethyl]-1,2,5,6,11a,11b-hexahydroindolizino[8,7-b (2S,5S,11aS,11bR)-2-acetamido-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)	1.74	6.65	-22.56	3	7	0	94	436.537	5	↓ MOL2 SDF SMILES Flexibase

39265841

Analogs

2148696
16031535

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-(3-chloro-4-methoxy-phenyl)-3-oxo-1,2,5,6,11a,11b-hexahydroindolizin (2S,5S,11aS,11bR)-2-acetamido-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)	2.39	6.49	-24.33	3	8	0	104	466.925	4	↓ MOL2 SDF SMILES Flexibase

39266238

Analogs

26950959
26950965

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-[2-(azepan-1-yl)ethyl]-3-oxo-1,2,5,6,11a,11b-hexahydroindolizino[8,7 (2S,5S,11aS,11bR)-2-acetamido-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)	1.48	7.46	-56.49	4	8	1	99	452.579	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	5.05	-45.49	3	8	0	105	451.571	5	↓ MOL2 SDF SMILES Flexibase

39266239

Analogs

28530656
28530866
28530634

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1,2,5,6,11a,11b-hexahydroindoliz (2S,5S,11aS,11bR)-2-acetamido-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)	0.79	3.18	-22.47	4	8	0	115	424.501	3	↓ MOL2 SDF SMILES Flexibase

39266240

Analogs

28530656
28530866
28530634

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-[(1S,2R)-2-hydroxycyclohexyl]-3-oxo-1,2,5,6,11a,11b-hexahydroindoliz (2S,5S,11aS,11bR)-2-acetamido-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)	0.79	3.35	-21.5	4	8	0	115	424.501	3	↓ MOL2 SDF SMILES Flexibase

39266241

Analogs

28530864
20412285

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)	0.27	4.8	-21.31	3	9	0	121	412.446	6	↓ MOL2 SDF SMILES Flexibase

39266242

Analogs

2121578
490455

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-(2-furylmethyl)-3-oxo-1,2,5,6,11a,11b-hexahydroindolizino[8,7-b]indo (2S,5S,11aS,11bR)-2-acetamido-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)	0.69	4.89	-21.55	3	8	0	107	406.442	4	↓ MOL2 SDF SMILES Flexibase

39266243

Analogs

12869260
2118567

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,5S,11aS,11bR)-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-oxo-1,2,5,6,11a,11b-hexahydroi N-[(2S,5S,11aS,11bR)-5-(1,4-diox…

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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)	0.56	5.43	-21.48	2	9	0	104	452.511	2	↓ MOL2 SDF SMILES Flexibase

39266244

Analogs

2149603

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-[3-(dimethylamino)-2,2-dimethyl-propyl]-3-oxo-1,2,5,6,11a,11b-hexahy (2S,5S,11aS,11bR)-2-acetamido-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)	1.22	7.31	-54.35	4	8	1	99	440.568	6	↓ MOL2 SDF SMILES Flexibase

39266245

Analogs

26951836
26950965

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-cyclooctyl-3-oxo-1,2,5,6,11a,11b-hexahydroindolizino[8,7-b]indole-5- (2S,5S,11aS,11bR)-2-acetamido-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)	2.95	7.29	-20.17	3	7	0	94	436.556	3	↓ MOL2 SDF SMILES Flexibase

39266246

Analogs

26951836
26951701

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-[3-[(2R)-2-methyl-1-piperidyl]propyl]-3-oxo-1,2,5,6,11a,11b-hexahydr (2S,5S,11aS,11bR)-2-acetamido-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)	1.57	8.18	-53.9	4	8	1	99	466.606	6	↓ MOL2 SDF SMILES Flexibase

39266247

Analogs

26951836
26951701

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-[3-[(2S)-2-methyl-1-piperidyl]propyl]-3-oxo-1,2,5,6,11a,11b-hexahydr (2S,5S,11aS,11bR)-2-acetamido-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)	1.57	8.18	-54.02	4	8	1	99	466.606	6	↓ MOL2 SDF SMILES Flexibase

39266248

Analogs

1859491

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	-0.75	1.46	-23.07	4	10	0	141	428.445	6	↓ MOL2 SDF SMILES Flexibase

39266249

Analogs

1859491

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	-0.75	1.46	-23.01	4	10	0	141	428.445	6	↓ MOL2 SDF SMILES Flexibase

39266451

Analogs

26951701
26951814

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-3-oxo-N-(1,2,2,6,6-pentamethyl-4-piperidyl)-1,2,5,6,11a,11b-hexahydroi (2S,5S,11aS,11bR)-2-acetamido-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)	2.07	7.74	-50.98	4	8	1	99	480.633	3	↓ MOL2 SDF SMILES Flexibase

39266454

Analogs

2149603

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(2S,5S,11aS,11bR)-2-acetamido-3-oxo-1,2,5,6,11a,11b-hexahydroindolizino[8,7-b]indole-5-carbony 2-[4-[(2S,5S,11aS,11bR)-2-acetam…

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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)	0.45	4.28	-24.74	3	10	0	118	494.596	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	6.43	-57.74	4	10	1	119	495.604	5	↓ MOL2 SDF SMILES Flexibase

39266455

Analogs

2150205

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,2,5,6,11a,11b-hexahydroindo (2S,5S,11aS,11bR)-2-acetamido-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)	0.30	4.3	-29.22	3	9	0	128	494.573	5	↓ MOL2 SDF SMILES Flexibase

39266456

Analogs

2148630
2148627

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,5S,11aS,11bR)-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-oxo-1,2,5,6,11a,11b-hexahydroin N-[(2S,5S,11aS,11bR)-5-[4-(furan…

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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)	0.46	6.45	-25.65	2	10	0	119	489.532	3	↓ MOL2 SDF SMILES Flexibase

39266457

Analogs

16042880

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-benzhydryl-3-oxo-1,2,5,6,11a,11b-hexahydroindolizino[8,7-b]indole-5- (2S,5S,11aS,11bR)-2-acetamido-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)	3.21	10.82	-21.71	3	7	0	94	492.579	5	↓ MOL2 SDF SMILES Flexibase

39266458

Analogs

2091963

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-(2-cyanoethyl)-3-oxo-N-[2-(2-pyridyl)ethyl]-1,2,5,6,11a,11b-hexahydr (2S,5S,11aS,11bR)-2-acetamido-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)	0.37	8.84	-25.64	2	9	0	122	484.56	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	9.2	-57.74	3	9	1	123	485.568	7	↓ MOL2 SDF SMILES Flexibase

39266459

Analogs

2091963

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,5S,11aS,11bR)-5-(4-benzoylpiperidine-1-carbonyl)-3-oxo-1,2,5,6,11a,11b-hexahydroindolizino[8, N-[(2S,5S,11aS,11bR)-5-(4-benzoy…

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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)	2.20	9.87	-25.57	2	8	0	103	498.583	4	↓ MOL2 SDF SMILES Flexibase

39267271

Analogs

27210816

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	1.69	8.75	-24.46	3	9	0	121	488.544	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 603630
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 = 603630 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=603630&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": "603630"        

    });
</script>

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