ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35894401

Analogs

35894403
35894405
35894406

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-(2-morpholinoethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aR,5S)-N-(2-morpholinoethyl)-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)	2.22	6.04	-15.01	1	8	0	91	388.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	8.32	-50.8	2	8	1	92	389.476	5	↓ MOL2 SDF SMILES Flexibase

35894403

Analogs

35894405
35894406
35894401

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-(2-morpholinoethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aR,5R)-N-(2-morpholinoethyl)-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)	2.22	6.15	-13.92	1	8	0	91	388.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	8.42	-48.71	2	8	1	92	389.476	5	↓ MOL2 SDF SMILES Flexibase

35894405

Analogs

35894406
35894401
35894403

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-(2-morpholinoethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aS,5S)-N-(2-morpholinoethyl)-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)	2.22	6.16	-13.8	1	8	0	91	388.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	8.43	-48.43	2	8	1	92	389.476	5	↓ MOL2 SDF SMILES Flexibase

35894406

Analogs

35894401
35894403
35894405

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-(2-morpholinoethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aS,5R)-N-(2-morpholinoethyl)-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)	2.22	6.04	-15.1	1	8	0	91	388.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	8.3	-50.96	2	8	1	92	389.476	5	↓ MOL2 SDF SMILES Flexibase

35894408

Analogs

35894410
35870199
35870200

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-isobutyl-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aR,5R)-N-isobutyl-8-nitro-2,3,…

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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)	3.46	9.19	-11.82	1	6	0	78	331.416	4	↓ MOL2 SDF SMILES Flexibase

35894410

Analogs

35870199
35870200
35894408

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-isobutyl-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aR,5S)-N-isobutyl-8-nitro-2,3,…

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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)	3.46	9.09	-12.78	1	6	0	78	331.416	4	↓ MOL2 SDF SMILES Flexibase

35894419

Analogs

35894421

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-(3-methoxypropyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aR,5R)-N-(3-methoxypropyl)-8-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)	2.59	7.5	-12.77	1	7	0	87	347.415	6	↓ MOL2 SDF SMILES Flexibase

35894421

Analogs

35894419

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-(3-methoxypropyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aR,5S)-N-(3-methoxypropyl)-8-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)	2.59	7.41	-13.71	1	7	0	87	347.415	6	↓ MOL2 SDF SMILES Flexibase

35894423

Analogs

35894425
35894427
35894430
24487771
24487776

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-(3-morpholinopropyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aR,5S)-N-(3-morpholinopropyl)-…

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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)	2.49	6.82	-14.96	1	8	0	91	402.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	9.1	-51.25	2	8	1	92	403.503	6	↓ MOL2 SDF SMILES Flexibase

35894425

Analogs

35894427
35894430
35894423
24487771
24487776

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-(3-morpholinopropyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aR,5R)-N-(3-morpholinopropyl)-…

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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)	2.49	6.93	-13.76	1	8	0	91	402.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	9.21	-48.74	2	8	1	92	403.503	6	↓ MOL2 SDF SMILES Flexibase

35894427

Analogs

35894430
35894423
35894425
24487771
24487776

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-(3-morpholinopropyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aS,5S)-N-(3-morpholinopropyl)-…

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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)	2.49	6.94	-13.77	1	8	0	91	402.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	9.22	-48.99	2	8	1	92	403.503	6	↓ MOL2 SDF SMILES Flexibase

35894430

Analogs

35894423
35894425
35894427
24487771
24487776

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-(3-morpholinopropyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aS,5R)-N-(3-morpholinopropyl)-…

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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)	2.49	6.82	-14.96	1	8	0	91	402.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	9.09	-51.07	2	8	1	92	403.503	6	↓ MOL2 SDF SMILES Flexibase

35894432

Analogs

35894434

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-[(4-fluorophenyl)methyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxam (4aR,5R)-N-[(4-fluorophenyl)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)	3.90	10.75	-12.34	1	6	0	78	383.423	4	↓ MOL2 SDF SMILES Flexibase

35894434

Analogs

35894432

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-[(4-fluorophenyl)methyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxam (4aR,5S)-N-[(4-fluorophenyl)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)	3.90	10.65	-13.32	1	6	0	78	383.423	4	↓ MOL2 SDF SMILES Flexibase

35894436

Analogs

35894438

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-8-nitro-N-[2-(2-thienyl)ethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aR,5R)-8-nitro-N-[2-(2-thienyl…

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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	10.57	-14.68	1	6	0	78	385.489	5	↓ MOL2 SDF SMILES Flexibase

35894438

Analogs

35894436

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-8-nitro-N-[2-(2-thienyl)ethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (4aR,5S)-8-nitro-N-[2-(2-thienyl…

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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	10.48	-15.25	1	6	0	78	385.489	5	↓ MOL2 SDF SMILES Flexibase

35894448

Analogs

35894450
24565501
24565503

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carbonyl]piperidine-4-carboxamid 1-[(4aR,5S)-8-nitro-2,3,4,4a,5,6…

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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)	2.09	7.16	-19.82	2	8	0	112	386.452	3	↓ MOL2 SDF SMILES Flexibase

35894450

Analogs

35894448
24565501
24565503

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carbonyl]piperidine-4-carboxamid 1-[(4aR,5R)-8-nitro-2,3,4,4a,5,6…

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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)	2.09	7.31	-19.77	2	8	0	112	386.452	3	↓ MOL2 SDF SMILES Flexibase

35894452

Analogs

35894454

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-y [(4aR,5R)-8-nitro-2,3,4,4a,5,6-h…

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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)	3.98	12.62	-12.58	0	6	0	69	391.471	2	↓ MOL2 SDF SMILES Flexibase

35894454

Analogs

35894452

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-y [(4aR,5S)-8-nitro-2,3,4,4a,5,6-h…

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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)	3.98	12.56	-15.57	0	6	0	69	391.471	2	↓ MOL2 SDF SMILES Flexibase

35894456

Analogs

35894458

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-[3-(trifluoromethyl)phenyl]p [(4aR,5R)-8-nitro-2,3,4,4a,5,6-h…

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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)	5.04	13.65	-14.59	0	7	0	73	488.51	4	↓ MOL2 SDF SMILES Flexibase

35894458

Analogs

35894456

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-[3-(trifluoromethyl)phenyl]p [(4aR,5S)-8-nitro-2,3,4,4a,5,6-h…

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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)	5.04	13.53	-17.75	0	7	0	73	488.51	4	↓ MOL2 SDF SMILES Flexibase

35894460

Analogs

35894462

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1- [(4aR,5R)-8-nitro-2,3,4,4a,5,6-h…

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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)	4.83	13.14	-15.34	0	7	0	73	454.958	3	↓ MOL2 SDF SMILES Flexibase

35894462

Analogs

35894460

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1- [(4aR,5S)-8-nitro-2,3,4,4a,5,6-h…

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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)	4.83	13.02	-15.07	0	7	0	73	454.958	3	↓ MOL2 SDF SMILES Flexibase

35895010

Analogs

35895012

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quin (4aR,5R)-N-[2-(3,4-dimethoxyphen…

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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)	4.73	10.94	-14.79	1	5	0	51	462.512	7	↓ MOL2 SDF SMILES Flexibase

35895012

Analogs

35895010

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quin (4aR,5S)-N-[2-(3,4-dimethoxyphen…

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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)	4.73	10.85	-15.92	1	5	0	51	462.512	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 41984
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 = 41984 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=41984&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": "41984"        

    });
</script>

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