ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

172

Analogs

3608436
31541365
31541373

Draw Identity 99% 90% 80% 70%

Popular Name: QB-1 QB-1

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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)	4.49	11.11	-35.95	1	1	1	4	264.82	2	↓ MOL2 SDF SMILES Flexibase

34894471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-2,5-dimethyl-pyrr N-[3-[[[(1S,9aR)-2,3,4,6,7,8,9,9…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	71	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425	Z50425	Plasmodium Falciparum	53.4	0.32	Functional ≤ 10μM

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)	5.07	13.56	-72.13	4	5	2	51	454.062	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	14.85	-110.7	4	5	2	54	454.062	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	13.36	-73.94	4	5	2	48	454.062	6	↓ MOL2 SDF SMILES Flexibase

34894472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-2,5-dimethyl-pyrr N-[3-[[[(1R,9aR)-2,3,4,6,7,8,9,9…

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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)	4.89	13.54	-71.67	4	5	2	48	454.062	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	13.66	-40.33	3	5	1	50	453.054	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	14.89	-107.29	4	5	2	54	454.062	5	↓ MOL2 SDF SMILES Flexibase

35633423

Analogs

32124526
32624757
32624756

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-(1-naphthyl)oxazole-4-carb 5-[[(1R,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	4.98	9.44	-43.02	2	5	1	66	387.507	4	↓ MOL2 SDF SMILES Flexibase

53299050

Analogs

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Popular Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,4,5-trimethoxy-benzamide N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	2.46	7.53	-43.13	2	6	1	61	363.478	6	↓ MOL2 SDF SMILES Flexibase

53299053

Analogs

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Popular Name: N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,4,5-trimethoxy-benzamide N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	2.46	7.54	-45.82	2	6	1	61	363.478	6	↓ MOL2 SDF SMILES Flexibase

53312474

Analogs

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Popular Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-acetamido-5-chloro-2-methoxy-be N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	3.19	8.47	-42.48	3	6	1	72	394.923	5	↓ MOL2 SDF SMILES Flexibase

53312476

Analogs

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Popular Name: N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-acetamido-5-chloro-2-methoxy-be N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	3.19	8.48	-45.74	3	6	1	72	394.923	5	↓ MOL2 SDF SMILES Flexibase

53313157

Analogs

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Popular Name: N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	2.43	6.97	-48.56	2	6	1	64	328.44	4	↓ MOL2 SDF SMILES Flexibase

53313486

Analogs

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Popular Name: 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)ace 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	3.20	12.02	-42.42	2	3	1	34	347.548	5	↓ MOL2 SDF SMILES Flexibase

53313489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)ace 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	3.20	12.03	-40.66	2	3	1	34	347.548	5	↓ MOL2 SDF SMILES Flexibase

53313807

Analogs

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Popular Name: 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-methoxy-3-phenyl-quinoxalin-2-o 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	4.65	11.79	-42.45	1	5	1	49	404.534	4	↓ MOL2 SDF SMILES Flexibase

53313810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-methoxy-3-phenyl-quinoxalin-2-o 1-[[(1R,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	4.65	11.87	-43.98	1	5	1	49	404.534	4	↓ MOL2 SDF SMILES Flexibase

53313811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-benzyl-6-methoxy-quinoxalin-2-o 1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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	12.71	-41.89	1	5	1	49	418.561	5	↓ MOL2 SDF SMILES Flexibase

53313813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-benzyl-6-methoxy-quinoxalin-2-o 1-[[(1R,9aR)-2,3,4,6,7,8,9,9a-oc…

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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	12.79	-43.27	1	5	1	49	418.561	5	↓ MOL2 SDF SMILES Flexibase

53314444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-2,4,6-trimethyl-aniline N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-…

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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)	4.03	11.3	-34.36	2	2	1	16	301.498	4	↓ MOL2 SDF SMILES Flexibase

53314447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-2,4,6-trimethyl-aniline N-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-…

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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)	4.03	11.34	-34.25	2	2	1	16	301.498	4	↓ MOL2 SDF SMILES Flexibase

11843253

Analogs

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Popular Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-phenethyl-triazole-4-carboxamid N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	2.79	-0.17	-37.24	2	6	1	64	368.505	6	↓ MOL2 SDF SMILES Flexibase

11843971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N'-(3-methoxypropyl)-[1,2,5]oxadi N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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	-2.47	-46.51	3	9	1	102	376.485	8	↓ MOL2 SDF SMILES Flexibase

11996003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-cyclopropyl-1-(5,6-dihydrobenzo N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	3.71	-0.42	-45.23	2	7	1	77	483.64	5	↓ MOL2 SDF SMILES Flexibase

36143595

Analogs

36143597
5764771
5764774
4301115

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,7S,9aS)-7-decyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ol (1R,7S,9aS)-7-decyl-2,3,4,6,7,8,…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERG7-2-E	Lanosterol Synthase (cluster #2 Of 3), Eukaryotic	Eukaryotes	510	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERG7_HUMAN	P48449	Lanosterol Synthase, Human	430	0.42	Binding ≤ 1μM
ERG7_HUMAN	P48449	Lanosterol Synthase, Human	430	0.42	Binding ≤ 10μM

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)	5.84	10.54	-31.86	2	2	1	25	296.519	9	↓ MOL2 SDF SMILES Flexibase

36143597

Analogs

5764771
5764774
4301115

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,7R,9aS)-7-decyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ol (1R,7R,9aS)-7-decyl-2,3,4,6,7,8,…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERG7-2-E	Lanosterol Synthase (cluster #2 Of 3), Eukaryotic	Eukaryotes	170	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERG7_HUMAN	P48449	Lanosterol Synthase, Human	110	0.46	Binding ≤ 1μM
ERG7_HUMAN	P48449	Lanosterol Synthase, Human	110	0.46	Binding ≤ 10μM

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)	5.84	10.59	-32.03	2	2	1	25	296.519	9	↓ MOL2 SDF SMILES Flexibase

12001658

Analogs

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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)	2.69	1.28	-106.89	3	9	2	95	496.656	8	↓ MOL2 SDF SMILES Flexibase

12027970

Analogs

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Popular Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(8-methoxy-5,6-dihydrobenzo[h]q N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	3.38	-0.2	-46.2	2	8	1	86	487.628	5	↓ MOL2 SDF SMILES Flexibase

12028910

Analogs

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Popular Name: N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-1-cyclohexyl-triazole-4-carboxam N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-…

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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)	3.16	-0.88	-36.96	2	6	1	64	360.526	5	↓ MOL2 SDF SMILES Flexibase

12029219

Analogs

55197509

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[7-methoxy-2-(3-thienyl)-3-quin N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	4.64	-0.83	-131.3	3	4	2	43	423.626	6	↓ MOL2 SDF SMILES Flexibase

12030722

Analogs

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Popular Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-cyclopropyl-1-[4-(2-furyl)pyrim N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	2.70	0.37	-44.66	2	8	1	90	447.563	6	↓ MOL2 SDF SMILES Flexibase

12030810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-cyclopropyl-1-[4-(5-methyl-2-fu N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-oc…

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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)	2.92	0.44	-44.33	2	8	1	90	461.59	6	↓ MOL2 SDF SMILES Flexibase

13424809

Analogs

4025429
4026641

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl [(1R,9aS)-2,3,4,6,7,8,9,9a-octah…

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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)	4.89	12.52	-39.8	1	5	1	49	376.517	9	↓ MOL2 SDF SMILES Flexibase

13424810

Analogs

4025429
4026641

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl [(1S,9aS)-2,3,4,6,7,8,9,9a-octah…

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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)	4.89	12.5	-37.59	1	5	1	49	376.517	9	↓ MOL2 SDF SMILES Flexibase

13424811

Analogs

4061242

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl [(1S,9aS)-2,3,4,6,7,8,9,9a-octah…

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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)	3.30	10.25	-34.04	1	4	1	44	290.383	5	↓ MOL2 SDF SMILES Flexibase

13424843

Analogs

1322289
4029302

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl [(1S,9aR)-5-methyl-2,3,4,6,7,8,9…

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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)	0.97	14.97	-32.55	0	3	1	26	356.53	5	↓ MOL2 SDF SMILES Flexibase

13424844

Analogs

1322289
4029302

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl [(1S,9aS)-5-methyl-2,3,4,6,7,8,9…

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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)	0.97	14.9	-32.28	0	3	1	26	356.53	5	↓ MOL2 SDF SMILES Flexibase

13424948

Analogs

4024771

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl [(1S,9aS)-2,3,4,6,7,8,9,9a-octah…

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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)	3.87	11.33	-33.42	1	3	1	31	288.411	4	↓ MOL2 SDF SMILES Flexibase

13424949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,9aS)-5-methyl-1-[2-[(3R)-1-methyl-3-(2-pyridyl)piperidin-1-ium-1-yl]ethoxymethyl]-2,3,4,6,7,8,9, (1R,9aS)-5-methyl-1-[2-[(3R)-1-m…

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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	14.64	-79.07	0	4	2	22	387.612	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.74	14.91	-148.49	1	4	3	23	388.62	6	↓ MOL2 SDF SMILES Flexibase

13424950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,9aS)-5-methyl-1-[2-[(3R)-1-methyl-3-(2-pyridyl)piperidin-1-ium-1-yl]ethoxymethyl]-2,3,4,6,7,8,9, (1S,9aS)-5-methyl-1-[2-[(3R)-1-m…

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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	14.72	-78.92	0	4	2	22	387.612	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.74	14.99	-148.76	1	4	3	23	388.62	6	↓ MOL2 SDF SMILES Flexibase

13424959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl [(1R,9aS)-2,3,4,6,7,8,9,9a-octah…

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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)	3.83	8.85	-38.1	2	4	1	51	290.383	4	↓ MOL2 SDF SMILES Flexibase

13424991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl [(1R,9aS)-2,3,4,6,7,8,9,9a-octah…

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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	10.86	-38.55	1	4	1	40	304.41	5	↓ MOL2 SDF SMILES Flexibase

13424992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl [(1S,9aS)-2,3,4,6,7,8,9,9a-octah…

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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	10.85	-35.78	1	4	1	40	304.41	5	↓ MOL2 SDF SMILES Flexibase

13424995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,9aS)-5-methyl-1-[2-(4-methylmorpholin-4-ium-4-yl)ethoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-qui (1R,9aS)-5-methyl-1-[2-(4-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)	-5.13	10.67	-76.18	0	4	2	18	312.498	5	↓ MOL2 SDF SMILES Flexibase

13424996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,9aS)-5-methyl-1-[2-(4-methylmorpholin-4-ium-4-yl)ethoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-qui (1S,9aS)-5-methyl-1-[2-(4-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)	-5.13	10.75	-76.55	0	4	2	18	312.498	5	↓ MOL2 SDF SMILES Flexibase

13424997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl [(1S,9aR)-5-methyl-2,3,4,6,7,8,9…

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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)	-1.68	10.21	-33.76	0	4	1	39	289.399	4	↓ MOL2 SDF SMILES Flexibase

13424998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-N,N-diethyl-acetamide 2-[[(1R,9aS)-2,3,4,6,7,8,9,9a-oc…

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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)	2.10	9.45	-39.14	1	4	1	34	283.436	6	↓ MOL2 SDF SMILES Flexibase

13424999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-N,N-diethyl-acetamide 2-[[(1S,9aS)-2,3,4,6,7,8,9,9a-oc…

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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)	2.10	9.44	-41.24	1	4	1	34	283.436	6	↓ MOL2 SDF SMILES Flexibase

13425000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl [(1R,9aS)-2,3,4,6,7,8,9,9a-octah…

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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)	1.60	6.06	-39.08	2	4	1	51	242.339	4	↓ MOL2 SDF SMILES Flexibase

13425001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl [(1R,9aS)-2,3,4,6,7,8,9,9a-octah…

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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)	1.60	6.08	-36.54	2	4	1	51	242.339	4	↓ MOL2 SDF SMILES Flexibase

13425002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl [(1S,9aS)-2,3,4,6,7,8,9,9a-octah…

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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)	1.60	6.06	-34.22	2	4	1	51	242.339	4	↓ MOL2 SDF SMILES Flexibase

13425003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl [(1S,9aS)-2,3,4,6,7,8,9,9a-octah…

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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)	1.60	6.06	-34.61	2	4	1	51	242.339	4	↓ MOL2 SDF SMILES Flexibase

13425004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,9aS)-1-(1,1-dimethylpentoxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (1R,9aS)-1-(1,1-dimethylpentoxym…

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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)	4.75	10.28	-30.5	1	2	1	14	268.465	6	↓ MOL2 SDF SMILES Flexibase

13425005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,9aS)-1-(1,1-dimethylpentoxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (1S,9aS)-1-(1,1-dimethylpentoxym…

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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)	4.75	10.27	-30.84	1	2	1	14	268.465	6	↓ MOL2 SDF SMILES Flexibase

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Structural Results Found: (before additional filtering)

SQL Query Was

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