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ZINC Item

Suppliers, Protomers, & Similar Substances

13408578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro- (3R,5S,8R,9S,10S,13S,14S)-3-ethy…

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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)	4.38	8.34	-5.78	1	2	0	37	318.501	1	↓ MOL2 SDF SMILES Flexibase

13408581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro- (3S,5S,8R,9S,10S,13S,14S)-3-ethy…

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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)	4.38	7.88	-5.75	1	2	0	37	318.501	1	↓ MOL2 SDF SMILES Flexibase

13545702

Analogs

33710235
33710237
33710241
36370706
36370707

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8S,9R,10S,11S,13S,14R)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetrade (3R,5S,8S,9R,10S,11S,13S,14R)-3,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	3.83	-7.98	2	3	0	58	306.446	0	↓ MOL2 SDF SMILES Flexibase

13671457

Analogs

14442774
6795276
6795289

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocy (3R,5S,8R,9S,10S,13S,14S)-3-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)	4.05	9.22	-5.78	0	2	0	26	304.474	1	↓ MOL2 SDF SMILES Flexibase

13671459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyc (3R,5S,8R,9S,10S,13S,14S)-3-etho…

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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)	4.42	10.21	-5.72	0	2	0	26	318.501	2	↓ MOL2 SDF SMILES Flexibase

13671461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocy (3R,5S,8R,9S,10S,13S,14S)-10,13-…

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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)	4.92	11	-5.67	0	2	0	26	332.528	3	↓ MOL2 SDF SMILES Flexibase

13671463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyc (3R,5S,8R,9S,10S,13S,14S)-3-hexo…

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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)	6.49	13.34	-5.58	0	2	0	26	374.609	6	↓ MOL2 SDF SMILES Flexibase

13671465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-allyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydroc (3R,5S,8R,9S,10S,13S,14S)-3-ally…

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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)	4.69	10.78	-6.02	0	2	0	26	330.512	3	↓ MOL2 SDF SMILES Flexibase

13671467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-[(2R)-2-hydroxypropoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16- (3R,5S,8R,9S,10S,13S,14S)-3-[(2R…

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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	7.97	-7.81	1	3	0	47	348.527	3	↓ MOL2 SDF SMILES Flexibase

13671468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-[(2S)-2-hydroxypropoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16- (3R,5S,8R,9S,10S,13S,14S)-3-[(2S…

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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	7.89	-8.01	1	3	0	47	348.527	3	↓ MOL2 SDF SMILES Flexibase

13671470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetra (3R,5S,8R,9S,10S,13S,14S)-3-(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)	3.68	7.65	-8.49	1	3	0	47	348.527	4	↓ MOL2 SDF SMILES Flexibase

13671472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydroc 3-[[(3R,5S,8R,9S,10S,13S,14S)-10…

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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	10.03	-49.97	0	4	-1	66	361.502	4	↓ MOL2 SDF SMILES Flexibase

13671474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-(3-bromopropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetrade (3R,5S,8R,9S,10S,13S,14S)-3-(3-b…

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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)	5.05	11.74	-6.64	0	2	0	26	411.424	4	↓ MOL2 SDF SMILES Flexibase

13671476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cy (3S,5S,8R,9S,10S,13S,14S)-3-hydr…

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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)	3.88	7.13	-5.93	1	2	0	37	304.474	0	↓ MOL2 SDF SMILES Flexibase

13671478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro (3S,5S,8R,9S,10S,13S,14S)-3-hydr…

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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)	4.94	8.66	-5.64	1	2	0	37	332.528	2	↓ MOL2 SDF SMILES Flexibase

13671480

Analogs

27846809
27846817

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-allyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro- (3R,5S,8R,9S,10S,13S,14S)-3-ally…

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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)	4.41	8.47	-5.72	1	2	0	37	330.512	2	↓ MOL2 SDF SMILES Flexibase

13671482

Analogs

27901781
27901787

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro (3S,5S,8R,9S,10S,13S,14S)-3-hydr…

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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)	5.09	9.72	-6.65	1	2	0	37	366.545	1	↓ MOL2 SDF SMILES Flexibase

13671484

Analogs

26505526
26505532
26505536
26505539

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,8R,9S,10S,13S,14S)-3-benzyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro (3S,5S,8R,9S,10S,13S,14S)-3-benz…

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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)	5.30	10.65	-6.19	1	2	0	37	380.572	2	↓ MOL2 SDF SMILES Flexibase

13671486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3-(3-hydroxypropyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16- (3R,5S,8R,9S,10S,13S,14S)-3-hydr…

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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	5.33	-7.68	2	3	0	58	348.527	3	↓ MOL2 SDF SMILES Flexibase

13671490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cy (3R,5S,8R,9S,10S,13S,14S)-3-hydr…

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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)	3.88	7.5	-5.98	1	2	0	37	304.474	0	↓ MOL2 SDF SMILES Flexibase

13671492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-vinyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro- (3R,5S,8R,9S,10S,13S,14S)-3-hydr…

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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)	4.14	8.28	-5.81	1	2	0	37	316.485	1	↓ MOL2 SDF SMILES Flexibase

13671494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro (3R,5S,8R,9S,10S,13S,14S)-3-hydr…

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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)	4.94	9.09	-5.79	1	2	0	37	332.528	2	↓ MOL2 SDF SMILES Flexibase

13671496

Analogs

27846809
27846817

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,8R,9S,10S,13S,14S)-3-allyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro- (3S,5S,8R,9S,10S,13S,14S)-3-ally…

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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)	4.41	8.79	-5.91	1	2	0	37	330.512	2	↓ MOL2 SDF SMILES Flexibase

13671498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-butyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro- (3R,5S,8R,9S,10S,13S,14S)-3-buty…

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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)	5.44	9.88	-5.7	1	2	0	37	346.555	3	↓ MOL2 SDF SMILES Flexibase

13671500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-sec-butyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahy (3R,5S,8R,9S,10S,13S,14S)-3-hydr…

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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)	5.12	9.53	-5.33	1	2	0	37	346.555	2	↓ MOL2 SDF SMILES Flexibase

13671501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-sec-butyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahy (3R,5S,8R,9S,10S,13S,14S)-3-hydr…

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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)	5.12	9.36	-5.67	1	2	0	37	346.555	2	↓ MOL2 SDF SMILES Flexibase

13671503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-tert-butyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecah (3R,5S,8R,9S,10S,13S,14S)-3-tert…

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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)	5.20	9.27	-5.57	1	2	0	37	346.555	1	↓ MOL2 SDF SMILES Flexibase

13671505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro- (3R,5S,8R,9S,10S,13S,14S)-3-hexy…

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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)	6.45	11.44	-5.58	1	2	0	37	374.609	5	↓ MOL2 SDF SMILES Flexibase

13671507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-cyclohexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecah (3R,5S,8R,9S,10S,13S,14S)-3-cycl…

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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)	5.79	10.83	-5.28	1	2	0	37	372.593	1	↓ MOL2 SDF SMILES Flexibase

13671509

Analogs

27901781
27901787

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro (3R,5S,8R,9S,10S,13S,14S)-3-hydr…

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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)	5.09	10.56	-7.29	1	2	0	37	366.545	1	↓ MOL2 SDF SMILES Flexibase

13671511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,8R,9S,10S,13S,14S)-3-(cyclohexylmethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16 (3S,5S,8R,9S,10S,13S,14S)-3-(cyc…

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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)	6.24	11.76	-5.17	1	2	0	37	386.62	2	↓ MOL2 SDF SMILES Flexibase

13671512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-(2-cyclohexylethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,1 (3R,5S,8R,9S,10S,13S,14S)-3-(2-c…

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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)	6.51	12.28	-5.44	1	2	0	37	400.647	3	↓ MOL2 SDF SMILES Flexibase

13671514

Analogs

27901435
27901439
38226880

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-phenethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahy (3R,5S,8R,9S,10S,13S,14S)-3-hydr…

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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)	5.82	12.12	-7.29	1	2	0	37	394.599	3	↓ MOL2 SDF SMILES Flexibase

13671515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-d (3R,5S,8R,9S,10S,13S,14S)-3-hydr…

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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)	6.09	12.9	-7.2	1	2	0	37	408.626	4	↓ MOL2 SDF SMILES Flexibase

13671517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-3-(3-hydroxypropyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16- (3S,5S,8R,9S,10S,13S,14S)-3-hydr…

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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	5.76	-7.96	2	3	0	58	348.527	3	↓ MOL2 SDF SMILES Flexibase

13671523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro (3R,5S,8R,9S,10S,13S,14S)-3-benz…

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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)	5.92	13.15	-6.85	0	2	0	26	394.599	3	↓ MOL2 SDF SMILES Flexibase

13671525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-benzyl-3-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro- (3R,5S,8R,9S,10S,13S,14S)-3-benz…

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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)	6.30	14.05	-6.94	0	2	0	26	408.626	4	↓ MOL2 SDF SMILES Flexibase

13671527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-benzyl-10,13-dimethyl-3-propoxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro (3R,5S,8R,9S,10S,13S,14S)-3-benz…

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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)	6.80	14.84	-6.8	0	2	0	26	422.653	5	↓ MOL2 SDF SMILES Flexibase

13671529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro- (3R,5S,8R,9S,10S,13S,14S)-3-benz…

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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)	8.31	17.19	-6.57	0	2	0	26	464.734	8	↓ MOL2 SDF SMILES Flexibase

13671531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-3-phenethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahy (3R,5S,8R,9S,10S,13S,14S)-3-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)	6.44	14.09	-6.6	0	2	0	26	408.626	4	↓ MOL2 SDF SMILES Flexibase

13671533

Analogs

14442774
6795276
6795289

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-(2-cyclohexylethyl)-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,1 (3R,5S,8R,9S,10S,13S,14S)-3-(2-c…

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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)	7.13	14.27	-5.44	0	2	0	26	414.674	4	↓ MOL2 SDF SMILES Flexibase

13674174

Analogs

27843611
27843621
4096785

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradeca (3R,4R,5R,8R,9S,10R,13S,14S)-3,4…

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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)	2.51	4.21	-6.42	2	3	0	58	306.446	0	↓ MOL2 SDF SMILES Flexibase

37238330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,8R,9S,10R,13R,14R)-3,3-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cycl (5R,8R,9S,10R,13R,14R)-3,3-dimet…

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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)	4.09	9.15	-6.15	0	3	0	36	334.5	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 136606
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 = 136606 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=136606&filter.purchasability=annotated

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<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', {
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