ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

36541668

Analogs

36541669

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6- (1R,2R,3R,5S)-N-[(1S)-2-(tert-bu…

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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)	6.64	11.36	-9.49	2	5	0	70	497.079	6	↓ MOL2 SDF SMILES Flexibase

36541669

Analogs

36541668

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6- (1R,2R,3R,5S)-N-[(1R)-2-(tert-bu…

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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)	6.64	11.28	-11.56	2	5	0	70	497.079	6	↓ MOL2 SDF SMILES Flexibase

36541670

Analogs

36541671

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(butylamino)-1-(3-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trime (1R,2R,3R,5S)-N-[(1R)-2-(butylam…

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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)	6.89	13.36	-14.65	2	5	0	70	497.079	8	↓ MOL2 SDF SMILES Flexibase

36541671

Analogs

36541670

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(butylamino)-1-(3-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trime (1R,2R,3R,5S)-N-[(1S)-2-(butylam…

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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)	6.89	11.8	-10.09	2	5	0	70	497.079	8	↓ MOL2 SDF SMILES Flexibase

36541672

Analogs

36541673

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6- (1R,2R,3R,5S)-N-[(1S)-2-(tert-bu…

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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)	6.67	11.37	-8.78	2	5	0	70	497.079	6	↓ MOL2 SDF SMILES Flexibase

36541673

Analogs

36541672

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6- (1R,2R,3R,5S)-N-[(1R)-2-(tert-bu…

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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)	6.67	11.28	-11.69	2	5	0	70	497.079	6	↓ MOL2 SDF SMILES Flexibase

36541674

Analogs

36541675

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(butylamino)-1-(4-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trime (1R,2R,3R,5S)-N-[(1R)-2-(butylam…

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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)	6.92	13.36	-14.66	2	5	0	70	497.079	8	↓ MOL2 SDF SMILES Flexibase

36541675

Analogs

36541674

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(butylamino)-1-(4-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trime (1R,2R,3R,5S)-N-[(1S)-2-(butylam…

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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)	6.92	11.81	-9.62	2	5	0	70	497.079	8	↓ MOL2 SDF SMILES Flexibase

36541676

Analogs

36541677

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6 (1R,2R,3R,5S)-N-[(1S)-2-(tert-bu…

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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)	7.97	15.43	-6.65	1	4	0	49	509.134	6	↓ MOL2 SDF SMILES Flexibase

36541677

Analogs

36541676

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6 (1R,2R,3R,5S)-N-[(1R)-2-(tert-bu…

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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)	7.97	15.23	-6.05	1	4	0	49	509.134	6	↓ MOL2 SDF SMILES Flexibase

36541678

Analogs

36541679

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-tr (1R,2R,3R,5S)-N-[(1R)-2-(butylam…

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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)	8.20	15.53	-6.64	1	4	0	49	509.134	8	↓ MOL2 SDF SMILES Flexibase

36541679

Analogs

36541678

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-tr (1R,2R,3R,5S)-N-[(1S)-2-(butylam…

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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)	8.20	15.76	-7.21	1	4	0	49	509.134	8	↓ MOL2 SDF SMILES Flexibase

36541680

Analogs

36541681

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-1-(3-methoxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6- (1R,2R,3R,5S)-N-[(1S)-2-(tert-bu…

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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)	7.18	13.51	-9.07	1	5	0	59	511.106	7	↓ MOL2 SDF SMILES Flexibase

36541681

Analogs

36541680

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(tert-butylamino)-1-(3-methoxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6- (1R,2R,3R,5S)-N-[(1R)-2-(tert-bu…

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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)	7.18	13.43	-11.52	1	5	0	59	511.106	7	↓ MOL2 SDF SMILES Flexibase

36541682

Analogs

36541683

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(butylamino)-1-(3-methoxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trime (1R,2R,3R,5S)-N-[(1R)-2-(butylam…

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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)	7.43	15.51	-16.1	1	5	0	59	511.106	9	↓ MOL2 SDF SMILES Flexibase

36541683

Analogs

36541682

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(butylamino)-1-(3-methoxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trime (1R,2R,3R,5S)-N-[(1S)-2-(butylam…

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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)	7.43	13.95	-9.65	1	5	0	59	511.106	9	↓ MOL2 SDF SMILES Flexibase

36541684

Analogs

36541685

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-1-(o-tolyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trimethy (1R,2R,3R,5S)-N-[(1S)-2-(tert-bu…

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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)	7.54	14.83	-6.79	1	4	0	49	495.107	6	↓ MOL2 SDF SMILES Flexibase

36541685

Analogs

36541684

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(tert-butylamino)-1-(o-tolyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trimethy (1R,2R,3R,5S)-N-[(1R)-2-(tert-bu…

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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)	7.54	14.7	-6.13	1	4	0	49	495.107	6	↓ MOL2 SDF SMILES Flexibase

36541686

Analogs

36541687

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(butylamino)-1-(o-tolyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl-nor (1R,2R,3R,5S)-N-[(1R)-2-(butylam…

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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)	7.80	14.87	-6.65	1	4	0	49	495.107	8	↓ MOL2 SDF SMILES Flexibase

36541687

Analogs

36541686

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(butylamino)-1-(o-tolyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl-nor (1R,2R,3R,5S)-N-[(1S)-2-(butylam…

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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)	7.80	15.09	-7.3	1	4	0	49	495.107	8	↓ MOL2 SDF SMILES Flexibase

36541688

Analogs

36541689

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6- (1R,2R,3R,5S)-N-[(1S)-2-(tert-bu…

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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)	7.08	11.69	-8.1	2	5	0	70	497.079	6	↓ MOL2 SDF SMILES Flexibase

36541689

Analogs

36541688

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6- (1R,2R,3R,5S)-N-[(1R)-2-(tert-bu…

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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)	7.08	12.61	-12.27	2	5	0	70	497.079	6	↓ MOL2 SDF SMILES Flexibase

36541690

Analogs

36541691

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(butylamino)-1-(2-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trime (1R,2R,3R,5S)-N-[(1R)-2-(butylam…

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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)	7.34	11.7	-9.33	2	5	0	70	497.079	8	↓ MOL2 SDF SMILES Flexibase

36541691

Analogs

36541690

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(butylamino)-1-(2-hydroxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trime (1R,2R,3R,5S)-N-[(1S)-2-(butylam…

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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)	7.34	12.01	-9.25	2	5	0	70	497.079	8	↓ MOL2 SDF SMILES Flexibase

36541708

Analogs

36541709

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenyl-ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl-n (1R,2R,3R,5S)-N-[(1S)-2-(tert-bu…

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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)	7.14	14.22	-7.5	1	4	0	49	481.08	6	↓ MOL2 SDF SMILES Flexibase

36541709

Analogs

36541708

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-phenyl-ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl-n (1R,2R,3R,5S)-N-[(1R)-2-(tert-bu…

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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)	7.14	14.14	-10.51	1	4	0	49	481.08	6	↓ MOL2 SDF SMILES Flexibase

36541712

Analogs

36541713

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(butylamino)-2-oxo-1-phenyl-ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl-norpin (1R,2R,3R,5S)-N-[(1R)-2-(butylam…

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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)	7.40	16.21	-13.89	1	4	0	49	481.08	8	↓ MOL2 SDF SMILES Flexibase

36541713

Analogs

36541712

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(butylamino)-2-oxo-1-phenyl-ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl-norpin (1R,2R,3R,5S)-N-[(1S)-2-(butylam…

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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)	7.40	14.66	-8.12	1	4	0	49	481.08	8	↓ MOL2 SDF SMILES Flexibase

36541748

Analogs

36541749

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6- (1R,2R,3R,5S)-N-[(1S)-2-(tert-bu…

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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)	7.20	13.52	-8.35	1	5	0	59	511.106	7	↓ MOL2 SDF SMILES Flexibase

36541749

Analogs

36541748

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6- (1R,2R,3R,5S)-N-[(1R)-2-(tert-bu…

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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)	7.20	13.43	-11.08	1	5	0	59	511.106	7	↓ MOL2 SDF SMILES Flexibase

36541750

Analogs

36541751

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(butylamino)-1-(4-methoxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trime (1R,2R,3R,5S)-N-[(1R)-2-(butylam…

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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)	7.45	15.51	-14.77	1	5	0	59	511.106	9	↓ MOL2 SDF SMILES Flexibase

36541751

Analogs

36541750

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(butylamino)-1-(4-methoxyphenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trime (1R,2R,3R,5S)-N-[(1S)-2-(butylam…

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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)	7.45	13.96	-9.17	1	5	0	59	511.106	9	↓ MOL2 SDF SMILES Flexibase

36541752

Analogs

36541753

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-t (1R,2R,3R,5S)-N-[(1S)-2-(tert-bu…

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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)	7.82	14.74	-6.72	1	4	0	49	515.525	6	↓ MOL2 SDF SMILES Flexibase

36541753

Analogs

36541752

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-t (1R,2R,3R,5S)-N-[(1R)-2-(tert-bu…

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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)	7.82	14.65	-9.51	1	4	0	49	515.525	6	↓ MOL2 SDF SMILES Flexibase

36541754

Analogs

36541755

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(butylamino)-1-(4-chlorophenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trimet (1R,2R,3R,5S)-N-[(1R)-2-(butylam…

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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)	8.07	16.73	-13.33	1	4	0	49	515.525	8	↓ MOL2 SDF SMILES Flexibase

36541755

Analogs

36541754

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(butylamino)-1-(4-chlorophenyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trimet (1R,2R,3R,5S)-N-[(1S)-2-(butylam…

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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)	8.07	15.18	-7.4	1	4	0	49	515.525	8	↓ MOL2 SDF SMILES Flexibase

36541756

Analogs

36541757

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(p-tolyl)ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl (1R,2R,3R,5S)-N-[(1S)-2-(tert-bu…

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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)	7.59	15.05	-7.63	1	4	0	49	495.107	6	↓ MOL2 SDF SMILES Flexibase

36541757

Analogs

36541756

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(p-tolyl)ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl (1R,2R,3R,5S)-N-[(1R)-2-(tert-bu…

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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)	7.59	16.26	-13.11	1	4	0	49	495.107	6	↓ MOL2 SDF SMILES Flexibase

36541758

Analogs

36541759

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(butylamino)-2-oxo-1-(p-tolyl)ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl-norp (1R,2R,3R,5S)-N-[(1R)-2-(butylam…

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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)	7.85	16.89	-14.02	1	4	0	49	495.107	8	↓ MOL2 SDF SMILES Flexibase

36541759

Analogs

36541758

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(butylamino)-2-oxo-1-(p-tolyl)ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl-norp (1R,2R,3R,5S)-N-[(1S)-2-(butylam…

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Activity (Go SEA)

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)	7.85	15.34	-8.17	1	4	0	49	495.107	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 98587
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 = 98587 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98587&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": "98587"        

    });
</script>

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