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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

44241733

Analogs

19908497
6382219

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	3.56	7.35	-43.15	0	3	-1	29	254.404	1	↓ MOL2 SDF SMILES Flexibase

44241736

Analogs

19908497
6382219

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	3.56	7.3	-42.23	0	3	-1	29	254.404	1	↓ MOL2 SDF SMILES Flexibase

7152902

Analogs

7152903
7152904
7152905

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl 1-(3,4,4a,5,6,7,8,8a-octahydro-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)	4.06	-3.1	-10.66	0	7	0	77	401.488	4	↓ MOL2 SDF SMILES Flexibase

7152903

Analogs

7152904
7152905
7152902

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl 1-(3,4,4a,5,6,7,8,8a-octahydro-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)	4.06	-3.54	-10.75	0	7	0	77	401.488	4	↓ MOL2 SDF SMILES Flexibase

7152904

Analogs

7152905
7152902
7152903

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl 1-(3,4,4a,5,6,7,8,8a-octahydro-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)	4.06	-3.53	-10.75	0	7	0	77	401.488	4	↓ MOL2 SDF SMILES Flexibase

7152905

Analogs

7152902
7152903

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl 1-(3,4,4a,5,6,7,8,8a-octahydro-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)	4.06	-3.1	-10.7	0	7	0	77	401.488	4	↓ MOL2 SDF SMILES Flexibase

44242289

Analogs

3296791
8157323
23226577

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]ace 2-[[5-[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	3.01	8.69	-45.75	0	5	-1	69	312.44	4	↓ MOL2 SDF SMILES Flexibase

44242291

Analogs

3296791
8157323
23226577

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]ace 2-[[5-[(4aS,8aR)-3,4,4a,5,6,7,8,…

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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)	3.01	8.65	-45.17	0	5	-1	69	312.44	4	↓ MOL2 SDF SMILES Flexibase

61701391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methyl-aniline 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	4.18	7.89	-2.86	2	2	0	29	244.382	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.11	-28.81	3	2	1	30	245.39	1	↓ MOL2 SDF SMILES Flexibase

61701392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methyl-aniline 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	4.18	7.82	-3.06	2	2	0	29	244.382	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.47	-29.23	3	2	1	30	245.39	1	↓ MOL2 SDF SMILES Flexibase

40233459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(3-hydroxyprop-1-ynyl)-2-thienyl]meth [(4aS,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	3.37	6.83	-10.15	1	3	0	41	303.427	1	↓ MOL2 SDF SMILES Flexibase

40233461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(3-hydroxyprop-1-ynyl)-2-thienyl]meth [(4aR,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	3.37	6.67	-10.42	1	3	0	41	303.427	1	↓ MOL2 SDF SMILES Flexibase

40233463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(3-hydroxyprop-1-ynyl)-2-thienyl]meth [(4aS,8aR)-3,4,4a,5,6,7,8,8a-oct…

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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)	3.37	6.72	-9.95	1	3	0	41	303.427	1	↓ MOL2 SDF SMILES Flexibase

40233464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(3-hydroxyprop-1-ynyl)-2-thienyl]meth [(4aR,8aR)-3,4,4a,5,6,7,8,8a-oct…

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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)	3.37	6.78	-10.16	1	3	0	41	303.427	1	↓ MOL2 SDF SMILES Flexibase

27316259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-(2-naphthylsu (3S,4aS,8aS)-N-tert-butyl-2-[(2R…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	98	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	98	0.22	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	98	0.22	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)	6.65	12.41	-52.42	5	7	1	103	618.864	10	↓ MOL2 SDF SMILES Flexibase

50659554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-pyridin-2-amine 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.66	4.64	-9.68	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-pyridin-2-amine 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.66	4.62	-9.08	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-aniline 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	3.35	6.01	-9.49	1	4	0	49	308.447	3	↓ MOL2 SDF SMILES Flexibase

50659563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-aniline 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	3.35	6.21	-8.27	1	4	0	49	308.447	3	↓ MOL2 SDF SMILES Flexibase

50659566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-pyridin-2-amine 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.45	5.35	-9.77	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-pyridin-2-amine 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.45	5.55	-8.87	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-pyrimidin-2-amine 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.36	5.25	-9.4	1	6	0	75	310.423	3	↓ MOL2 SDF SMILES Flexibase

50659574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-pyrimidin-2-amine 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.36	5.23	-8.85	1	6	0	75	310.423	3	↓ MOL2 SDF SMILES Flexibase

50659576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-pyridin-2-amine 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.45	4.67	-9.51	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-pyridin-2-amine 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.45	4.64	-8.76	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]pyridin-2-amine 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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	3.73	-9.81	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]pyridin-2-amine 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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	3.71	-9.1	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]pyridin-2-amine 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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	4.14	-9.45	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]pyridin-2-amine 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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	4.2	-8.64	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]pyrimidin-2-amine 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	1.56	4.14	-9.19	2	6	0	89	296.396	2	↓ MOL2 SDF SMILES Flexibase

50659593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]pyrimidin-2-amine 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	1.56	4.12	-8.63	2	6	0	89	296.396	2	↓ MOL2 SDF SMILES Flexibase

50659596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]pyridin-2-amine 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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	3.75	-9.42	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]pyridin-2-amine 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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	3.73	-8.69	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-5-bromo-pyridin-2-amine 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	3.03	4.74	-7.76	2	5	0	76	374.304	2	↓ MOL2 SDF SMILES Flexibase

50659603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-5-bromo-pyridin-2-amine 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	3.03	4.8	-7.13	2	5	0	76	374.304	2	↓ MOL2 SDF SMILES Flexibase

45619865

Analogs

59979645
36351357

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]hexan-2-ol (2S)-6-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.41	7.08	-34.69	2	2	1	25	240.411	5	↓ MOL2 SDF SMILES Flexibase

45619868

Analogs

59979645
36351357

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]hexan-2-ol (2R)-6-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.41	7.08	-34.7	2	2	1	25	240.411	5	↓ MOL2 SDF SMILES Flexibase

45619871

Analogs

36810523
36810524

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-ol (2S)-5-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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	6.31	-34.28	2	2	1	25	226.384	4	↓ MOL2 SDF SMILES Flexibase

45619874

Analogs

36810523
36810524

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-ol (2R)-5-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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	6.3	-34.3	2	2	1	25	226.384	4	↓ MOL2 SDF SMILES Flexibase

48258083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-hydroxy-butanamidine (3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	2.25	4.74	-37.84	4	4	1	63	240.371	3	↓ MOL2 SDF SMILES Flexibase

48258085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-hydroxy-butanamidine (3R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	2.25	4.71	-31.54	4	4	1	63	240.371	3	↓ MOL2 SDF SMILES Flexibase

52045632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamidine (4aS,8aS)-N-cyclohexyl-3,4,4a,5,…

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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	10.27	-27.45	3	3	1	41	264.437	3	↓ MOL2 SDF SMILES Flexibase

52045634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamidine (4aR,8aS)-N-cyclohexyl-3,4,4a,5,…

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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	10.19	-27.17	3	3	1	41	264.437	3	↓ MOL2 SDF SMILES Flexibase

52045636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-N-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamidine (4aS,8aS)-N-phenyl-3,4,4a,5,6,7,…

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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)	3.78	10.09	-28.38	3	3	1	41	258.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.42	-5.35	2	3	0	42	257.381	2	↓ MOL2 SDF SMILES Flexibase

52045638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-N-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamidine (4aR,8aS)-N-phenyl-3,4,4a,5,6,7,…

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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)	3.78	10.01	-28.05	3	3	1	41	258.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.36	-5.35	2	3	0	42	257.381	2	↓ MOL2 SDF SMILES Flexibase

48631283

Analogs

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Popular Name: (4aS,8aS)-2-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-(6-chloropyrimidin-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)	3.54	8.97	-4.18	0	3	0	29	251.761	1	↓ MOL2 SDF SMILES Flexibase

48631284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-2-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aR,8aS)-2-(6-chloropyrimidin-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)	3.54	8.92	-4.05	0	3	0	29	251.761	1	↓ MOL2 SDF SMILES Flexibase

52812878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-pyridin-3-amine 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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	7.9	-25.04	3	3	1	43	246.378	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.4	-4.24	2	3	0	42	245.37	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.19	-26.55	3	3	1	43	246.378	1	↓ MOL2 SDF SMILES Flexibase

52812879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-pyridin-3-amine 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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	7.81	-25.27	3	3	1	43	246.378	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.55	-26.61	3	3	1	43	246.378	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.35	-5.13	2	3	0	42	245.37	1	↓ MOL2 SDF SMILES Flexibase

52814423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-2-(2-chloro-6-methyl-pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-(2-chloro-6-methyl-p…

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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)	3.96	8.95	-6.18	0	3	0	29	265.788	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1887
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 = 1887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1887&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": "1887"        

    });
</script>

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