ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

26143457

Analogs

26156385
26156393
26156400

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-(2-methylindan-2-yl)prop-1-enyl]-3,3a,4,5,6, (5E)-5-[(3aR,4R,5R,6aR)-5-hydrox…

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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)	4.10	10.06	-51.95	2	4	-1	81	409.546	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	8.94	-13.73	3	4	0	78	410.554	7	↓ MOL2 SDF SMILES Flexibase

26143464

Analogs

26156385
26156393
26156400

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-(2-methylindan-2-yl)prop-1-enyl]-3,3a,4,5,6, (5E)-5-[(3aS,4R,5R,6aR)-5-hydrox…

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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)	4.10	10.25	-51.55	2	4	-1	81	409.546	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	9.13	-13.98	3	4	0	78	410.554	7	↓ MOL2 SDF SMILES Flexibase

26143467

Analogs

26156385
26156393
26156400

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-(2-methylindan-2-yl)prop-1-enyl]-3,3a,4,5,6, (5E)-5-[(3aR,4R,5R,6aS)-5-hydrox…

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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)	4.10	10.08	-51.3	2	4	-1	81	409.546	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	8.96	-13.49	3	4	0	78	410.554	7	↓ MOL2 SDF SMILES Flexibase

26143473

Analogs

26156385
26156393
26156400

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-(2-methylindan-2-yl)prop-1-enyl]-3,3a,4,5,6, (5E)-5-[(3aS,4R,5R,6aS)-5-hydrox…

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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)	4.10	10.1	-51.45	2	4	-1	81	409.546	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	8.98	-13.55	3	4	0	78	410.554	7	↓ MOL2 SDF SMILES Flexibase

26143542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2E)-2-[(3aS,4R,5R,6aR)-4-[(E,3R)-3-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-hydroxy-prop-1-enyl 2-[(2E)-2-[(3aS,4R,5R,6aR)-4-[(E…

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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	5.55	-56.15	2	7	-1	108	415.462	7	↓ MOL2 SDF SMILES Flexibase

26144203

Analogs

26153659

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-[(3S)-3-methyl-2H-1,4-benzodioxin-3-yl]prop- (5E)-5-[(3aS,4R,5R,6aR)-5-hydrox…

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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)	3.28	7.73	-54.34	2	6	-1	99	427.517	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	6.61	-16.98	3	6	0	96	428.525	7	↓ MOL2 SDF SMILES Flexibase

26144209

Analogs

26153659

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-[(3R)-3-methyl-2H-1,4-benzodioxin-3-yl]prop- (5E)-5-[(3aS,4R,5R,6aR)-5-hydrox…

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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)	3.28	8.02	-55.3	2	6	-1	99	427.517	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	6.9	-17.85	3	6	0	96	428.525	7	↓ MOL2 SDF SMILES Flexibase

26144522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-[(2R)-6-methoxy-2,3-dihydro-1,4-benzodioxin- (5E)-5-[(3aS,4R,5R,6aR)-5-hydrox…

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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)	2.87	6.75	-55.98	2	7	-1	108	443.516	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	5.63	-18.65	3	7	0	105	444.524	8	↓ MOL2 SDF SMILES Flexibase

26144529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-[(2S)-6-methoxy-2,3-dihydro-1,4-benzodioxin- (5E)-5-[(3aS,4R,5R,6aR)-5-hydrox…

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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)	2.87	6.49	-54.91	2	7	-1	108	443.516	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	5.37	-17.91	3	7	0	105	444.524	8	↓ MOL2 SDF SMILES Flexibase

26144536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-prop-1-enyl]-5-hydr (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3R…

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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	7.04	-55.73	2	6	-1	99	413.49	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	5.92	-17.98	3	6	0	96	414.498	7	↓ MOL2 SDF SMILES Flexibase

26144543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-prop-1-enyl]-5-hydr (5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R…

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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	7.01	-55.17	2	6	-1	99	413.49	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	5.89	-17.63	3	6	0	96	414.498	7	↓ MOL2 SDF SMILES Flexibase

26144550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aR,4R,5R,6aS)-4-[(E,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-prop-1-enyl]-5-hydr (5E)-5-[(3aR,4R,5R,6aS)-4-[(E,3R…

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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	6.95	-54.24	2	6	-1	99	413.49	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	5.83	-17.22	3	6	0	96	414.498	7	↓ MOL2 SDF SMILES Flexibase

26144557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aR,4R,5R,6aR)-4-[(E,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-prop-1-enyl]-5-hydr (5E)-5-[(3aR,4R,5R,6aR)-4-[(E,3R…

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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	6.83	-54.63	2	6	-1	99	413.49	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	5.71	-17.04	3	6	0	96	414.498	7	↓ MOL2 SDF SMILES Flexibase

26146703

Analogs

26146713
40434637
40434639

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3S)-4-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-hydroxy-but-1-enyl]-5- (5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3S…

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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)	3.11	8.77	-55.22	2	6	-1	99	427.517	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	7.65	-17.28	3	6	0	96	428.525	8	↓ MOL2 SDF SMILES Flexibase

26146713

Analogs

40434637
40434639
26146703

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3S)-4-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-hydroxy-but-1-enyl]-5- (5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3S…

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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)	3.11	7.96	-54.42	2	6	-1	99	427.517	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	6.84	-16.66	3	6	0	96	428.525	8	↓ MOL2 SDF SMILES Flexibase

26146722

Analogs

26146732
26146740
26146748

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3aR,5E,6aR)-1-[(E,3S)-3-hydroxy-3-indan-2-yl-prop-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6 (1R,2R,3aR,5E,6aR)-1-[(E,3S)-3-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	7.3	-10.64	3	3	0	61	382.544	7	↓ MOL2 SDF SMILES Flexibase

26146732

Analogs

26146740
26146748
26146722

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3aS,5E,6aR)-1-[(E,3S)-3-hydroxy-3-indan-2-yl-prop-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6 (1R,2R,3aS,5E,6aR)-1-[(E,3S)-3-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	7.4	-10.89	3	3	0	61	382.544	7	↓ MOL2 SDF SMILES Flexibase

26146740

Analogs

26146748
26146722
26146732

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3aR,5E,6aS)-1-[(E,3S)-3-hydroxy-3-indan-2-yl-prop-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6 (1R,2R,3aR,5E,6aS)-1-[(E,3S)-3-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	7.25	-10.95	3	3	0	61	382.544	7	↓ MOL2 SDF SMILES Flexibase

26146748

Analogs

26146722
26146732

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxy-3-indan-2-yl-prop-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6 (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-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	7.4	-11.15	3	3	0	61	382.544	7	↓ MOL2 SDF SMILES Flexibase

26147543

Analogs

26147551
26147560
26147568

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-indan-5-yl-prop-1-enyl]-3,3a,4,5,6,6a-hexahy (5E)-5-[(3aS,4R,5R,6aS)-5-hydrox…

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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)	3.57	9.79	-53.27	2	4	-1	81	395.519	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	8.67	-15.55	3	4	0	78	396.527	7	↓ MOL2 SDF SMILES Flexibase

26147551

Analogs

26147560
26147568
26147543

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-indan-5-yl-prop-1-enyl]-3,3a,4,5,6,6a-hexahy (5E)-5-[(3aS,4R,5R,6aR)-5-hydrox…

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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)	3.57	9.76	-52.88	2	4	-1	81	395.519	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	8.64	-15.24	3	4	0	78	396.527	7	↓ MOL2 SDF SMILES Flexibase

26147560

Analogs

26147568
26147543
26147551

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-indan-5-yl-prop-1-enyl]-3,3a,4,5,6,6a-hexahy (5E)-5-[(3aR,4R,5R,6aS)-5-hydrox…

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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)	3.57	9.7	-52.14	2	4	-1	81	395.519	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	8.58	-14.77	3	4	0	78	396.527	7	↓ MOL2 SDF SMILES Flexibase

26147568

Analogs

26147543
26147551

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-indan-5-yl-prop-1-enyl]-3,3a,4,5,6,6a-hexahy (5E)-5-[(3aR,4R,5R,6aR)-5-hydrox…

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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)	3.57	9.58	-52.5	2	4	-1	81	395.519	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	8.46	-14.63	3	4	0	78	396.527	7	↓ MOL2 SDF SMILES Flexibase

14243725

Analogs

27518625
27518626
3920361

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyl-oct-1-en-6-ynyl]-6a-(5-iodopent-1- (5Z)-5-[(3aR,4R,5R,6aR)-5-hydrox…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	5	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587	Z50587	Homo Sapiens	5	0.36	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)	5.53	12.93	-52.19	2	4	-1	81	551.485	10	↓ MOL2 SDF SMILES Flexibase

40440096

Analogs

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Popular Name: 2-[(2E)-2-[(3aS,4R,5R,6aR)-4-[(E,3R)-3-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-hydroxy-prop-1-enyl 2-[(2E)-2-[(3aS,4R,5R,6aR)-4-[(E…

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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	6.87	-51.72	2	7	-1	108	415.462	7	↓ MOL2 SDF SMILES Flexibase

40655981

Analogs

26153659

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R)-3-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-hydroxy-prop-1-enyl]-5 (5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R…

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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)	2.83	8.47	-49.98	2	6	-1	99	413.49	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	6.49	-12.07	3	6	0	96	414.498	7	↓ MOL2 SDF SMILES Flexibase

40655986

Analogs

26153659

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-[(3R)-3-methyl-2H-1,4-benzodioxin-3-yl]prop- (5E)-5-[(3aS,4R,5R,6aS)-5-hydrox…

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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)	3.28	8.93	-49.79	2	6	-1	99	427.517	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	6.95	-11.88	3	6	0	96	428.525	7	↓ MOL2 SDF SMILES Flexibase

40655988

Analogs

26153659

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-[(3S)-3-methyl-2H-1,4-benzodioxin-3-yl]prop- (5E)-5-[(3aS,4R,5R,6aS)-5-hydrox…

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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)	3.28	8.65	-50.59	2	6	-1	99	427.517	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	6.67	-12.56	3	6	0	96	428.525	7	↓ MOL2 SDF SMILES Flexibase

40656157

Analogs

26149035

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-3-[(2S)-5-nitroindan-2-yl]prop-1-enyl]-3,3a,4, (5E)-5-[(3aS,4R,5R,6aR)-5-hydrox…

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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)	3.79	11.29	-53.13	2	7	-1	126	440.516	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	9.31	-15.15	3	7	0	124	441.524	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 148582
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 = 148582 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=148582&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": "148582"        

    });
</script>

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