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ZINC Item

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11801989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,1-dioxothiolan-3-yl)-5-methyl-pyrazole-3-carboxylic acid 1-(1,1-dioxothiolan-3-yl)-5-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)	-0.06	1.29	-69.06	0	6	-1	92	243.264	2	↓ MOL2 SDF SMILES Flexibase

11801990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,1-dioxothiolan-3-yl)-5-methyl-pyrazole-3-carboxylic acid 1-(1,1-dioxothiolan-3-yl)-5-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)	-0.06	1.28	-65.69	0	6	-1	92	243.264	2	↓ MOL2 SDF SMILES Flexibase

11802013

Analogs

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Popular Name: 1-(1,1-dioxothiolan-3-yl)-5-ethyl-pyrazole-3-carboxylic acid 1-(1,1-dioxothiolan-3-yl)-5-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)	0.51	-3.71	-68.46	0	6	-1	92	257.291	3	↓ MOL2 SDF SMILES Flexibase

11802015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,1-dioxothiolan-3-yl)-5-ethyl-pyrazole-3-carboxylic acid 1-(1,1-dioxothiolan-3-yl)-5-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)	0.51	-3.73	-64.94	0	6	-1	92	257.291	3	↓ MOL2 SDF SMILES Flexibase

11802083

Analogs

7997053
7997056

Draw Identity 99% 90% 80% 70%

Popular Name: 5-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylic 5-tert-butyl-1-[(3R)-1,1-dioxoth…

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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)	1.66	-3.09	-67.09	0	6	-1	92	285.345	3	↓ MOL2 SDF SMILES Flexibase

11802085

Analogs

7997053
7997056

Draw Identity 99% 90% 80% 70%

Popular Name: 5-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylic 5-tert-butyl-1-[(3S)-1,1-dioxoth…

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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)	1.66	-3.11	-64.5	0	6	-1	92	285.345	3	↓ MOL2 SDF SMILES Flexibase

19434980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(1,1-dioxidotetrahydrothien-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]methylamine [1-(1,1-dioxidotetrahydrothien-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)	-0.54	0.11	-58.75	3	5	1	80	244.34	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.54	0.21	-119.64	4	5	2	81	245.348	2	↓ MOL2 SDF SMILES Flexibase

19434982

Analogs

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Popular Name: [1-(1,1-dioxidotetrahydrothien-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]methylamine [1-(1,1-dioxidotetrahydrothien-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)	-0.54	0.11	-58.79	3	5	1	80	244.34	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.54	0.21	-119.58	4	5	2	81	245.348	2	↓ MOL2 SDF SMILES Flexibase

19994977

Analogs

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Popular Name: 1-[(3R)-1,1-dioxothiolan-3-yl]-5-propyl-pyrazole-4-carboxylic 1-[(3R)-1,1-dioxothiolan-3-yl]-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)	0.70	2.69	-58.48	0	6	-1	92	271.318	4	↓ MOL2 SDF SMILES Flexibase

19994981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-5-propyl-pyrazole-4-carboxylic 1-[(3S)-1,1-dioxothiolan-3-yl]-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)	0.70	2.69	-58.26	0	6	-1	92	271.318	4	↓ MOL2 SDF SMILES Flexibase

19997528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1,1-dioxothiolan-3-yl]-5-isopropyl-pyrazole-4-carboxylic 1-[(3R)-1,1-dioxothiolan-3-yl]-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)	0.69	2.15	-60.02	0	6	-1	92	271.318	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	2.28	-55.59	1	6	0	93	272.326	3	↓ MOL2 SDF SMILES Flexibase

19997530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-5-isopropyl-pyrazole-4-carboxylic 1-[(3S)-1,1-dioxothiolan-3-yl]-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)	0.69	2.13	-58.26	0	6	-1	92	271.318	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	2.25	-56.1	1	6	0	93	272.326	3	↓ MOL2 SDF SMILES Flexibase

36138897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-pyrazol-4-yl]methylsulfanyl]acetic 2-[[1-[(3R)-1,1-dioxothiolan-3-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.02	4.75	-56.39	0	6	-1	92	317.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	4.87	-67.19	1	6	0	93	318.42	5	↓ MOL2 SDF SMILES Flexibase

36138901

Analogs

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Popular Name: 2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-pyrazol-4-yl]methylsulfanyl]acetic 2-[[1-[(3S)-1,1-dioxothiolan-3-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.02	4.78	-55.86	0	6	-1	92	317.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	4.91	-65.3	1	6	0	93	318.42	5	↓ MOL2 SDF SMILES Flexibase

36138907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[4-(chloromethyl)-3,5-dimethyl-pyrazol-1-yl]thiolane (3R)-3-[4-(chloromethyl)-3,5-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	3.32	-15.02	0	4	0	52	262.762	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	3.44	-43.22	1	4	1	53	263.77	2	↓ MOL2 SDF SMILES Flexibase

36138910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-(chloromethyl)-3,5-dimethyl-pyrazol-1-yl]thiolane (3S)-3-[4-(chloromethyl)-3,5-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	3.36	-16.03	0	4	0	52	262.762	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	3.48	-42.86	1	4	1	53	263.77	2	↓ MOL2 SDF SMILES Flexibase

36334947

Analogs

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Popular Name: N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-pyrazol-3-yl]prop-2-enamide N-[2-[(3R)-1,1-dioxothiolan-3-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.08	2.05	-19.09	1	6	0	81	269.326	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.08	2.16	-43.79	2	6	1	82	270.334	3	↓ MOL2 SDF SMILES Flexibase

36334948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-pyrazol-3-yl]prop-2-enamide N-[2-[(3S)-1,1-dioxothiolan-3-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.08	2.09	-20.8	1	6	0	81	269.326	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.08	2.21	-43.99	2	6	1	82	270.334	3	↓ MOL2 SDF SMILES Flexibase

54669827

Analogs

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Popular Name: 3-[1-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-ol 3-[1-[(3S)-3-methyl-1,1-dioxo-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.35	0.41	-16.62	1	5	0	72	258.343	4	↓ MOL2 SDF SMILES Flexibase

54669829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-ol 3-[1-[(3R)-3-methyl-1,1-dioxo-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.35	0.45	-19.01	1	5	0	72	258.343	4	↓ MOL2 SDF SMILES Flexibase

54669833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]propan-1-ol 3-[1-[(3R)-1,1-dioxothiolan-3-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.10	-0.27	-16.94	1	5	0	72	244.316	4	↓ MOL2 SDF SMILES Flexibase

54669835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]propan-1-ol 3-[1-[(3S)-1,1-dioxothiolan-3-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.10	-0.23	-17.01	1	5	0	72	244.316	4	↓ MOL2 SDF SMILES Flexibase

54669919

Analogs

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Popular Name: (3S)-3-[4-(3-chloropropyl)pyrazol-1-yl]-3-methyl-thiolane (3S)-3-[4-(3-chloropropyl)pyrazo…

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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)	1.58	4.36	-15.71	0	4	0	52	276.789	4	↓ MOL2 SDF SMILES Flexibase

54669920

Analogs

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Popular Name: (3R)-3-[4-(3-chloropropyl)pyrazol-1-yl]-3-methyl-thiolane (3R)-3-[4-(3-chloropropyl)pyrazo…

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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)	1.58	4.4	-17.99	0	4	0	52	276.789	4	↓ MOL2 SDF SMILES Flexibase

54669921

Analogs

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Popular Name: (3S)-3-[4-(3-bromopropyl)pyrazol-1-yl]-3-methyl-thiolane (3S)-3-[4-(3-bromopropyl)pyrazol…

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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)	1.72	4.48	-15.52	0	4	0	52	321.24	4	↓ MOL2 SDF SMILES Flexibase

54669922

Analogs

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Popular Name: (3R)-3-[4-(3-bromopropyl)pyrazol-1-yl]-3-methyl-thiolane (3R)-3-[4-(3-bromopropyl)pyrazol…

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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)	1.72	4.52	-17.81	0	4	0	52	321.24	4	↓ MOL2 SDF SMILES Flexibase

54669929

Analogs

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Popular Name: (3R)-3-[4-(3-chloropropyl)pyrazol-1-yl]thiolane (3R)-3-[4-(3-chloropropyl)pyrazo…

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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)	1.14	3.7	-16	0	4	0	52	262.762	4	↓ MOL2 SDF SMILES Flexibase

54669931

Analogs

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Popular Name: (3S)-3-[4-(3-chloropropyl)pyrazol-1-yl]thiolane (3S)-3-[4-(3-chloropropyl)pyrazo…

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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)	1.14	3.74	-15.9	0	4	0	52	262.762	4	↓ MOL2 SDF SMILES Flexibase

54669932

Analogs

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Popular Name: (3R)-3-[4-(3-bromopropyl)pyrazol-1-yl]thiolane (3R)-3-[4-(3-bromopropyl)pyrazol…

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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)	1.27	3.81	-15.9	0	4	0	52	307.213	4	↓ MOL2 SDF SMILES Flexibase

54669933

Analogs

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Popular Name: (3S)-3-[4-(3-bromopropyl)pyrazol-1-yl]thiolane (3S)-3-[4-(3-bromopropyl)pyrazol…

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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)	1.27	3.85	-15.78	0	4	0	52	307.213	4	↓ MOL2 SDF SMILES Flexibase

54670088

Analogs

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Popular Name: 3-[1-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-amine 3-[1-[(3S)-3-methyl-1,1-dioxo-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.22	1.12	-57.45	3	5	1	80	258.367	4	↓ MOL2 SDF SMILES Flexibase

54670089

Analogs

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Popular Name: 3-[1-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-amine 3-[1-[(3R)-3-methyl-1,1-dioxo-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.22	1.16	-58.98	3	5	1	80	258.367	4	↓ MOL2 SDF SMILES Flexibase

54670090

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Popular Name: N-methyl-3-[1-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-amine N-methyl-3-[1-[(3S)-3-methyl-1,1…

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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)	0.76	3	-52.95	2	5	1	69	272.394	5	↓ MOL2 SDF SMILES Flexibase

54670091

Analogs

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Popular Name: N-methyl-3-[1-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-amine N-methyl-3-[1-[(3R)-3-methyl-1,1…

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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)	0.76	3.04	-54.42	2	5	1	69	272.394	5	↓ MOL2 SDF SMILES Flexibase

54670092

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Popular Name: N-ethyl-3-[1-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-amine N-ethyl-3-[1-[(3R)-3-methyl-1,1-…

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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)	0.79	3.89	-53.77	2	5	1	69	286.421	6	↓ MOL2 SDF SMILES Flexibase

54670093

Analogs

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Popular Name: N-ethyl-3-[1-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-amine N-ethyl-3-[1-[(3S)-3-methyl-1,1-…

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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)	0.79	3.82	-52.46	2	5	1	69	286.421	6	↓ MOL2 SDF SMILES Flexibase

54670094

Analogs

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Popular Name: 3-[1-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]-N-propyl-propan-1-amine 3-[1-[(3R)-3-methyl-1,1-dioxo-th…

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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)	1.29	4.64	-54.81	2	5	1	69	300.448	7	↓ MOL2 SDF SMILES Flexibase

54670095

Analogs

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Popular Name: 3-[1-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]-N-propyl-propan-1-amine 3-[1-[(3S)-3-methyl-1,1-dioxo-th…

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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)	1.29	4.57	-53.43	2	5	1	69	300.448	7	↓ MOL2 SDF SMILES Flexibase

54670096

Analogs

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Popular Name: N-isopropyl-3-[1-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-amine N-isopropyl-3-[1-[(3R)-3-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	4.42	-52.85	2	5	1	69	300.448	6	↓ MOL2 SDF SMILES Flexibase

54670097

Analogs

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Popular Name: N-isopropyl-3-[1-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-amine N-isopropyl-3-[1-[(3S)-3-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	4.36	-51.53	2	5	1	69	300.448	6	↓ MOL2 SDF SMILES Flexibase

54670102

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Popular Name: 2-methyl-N-[3-[1-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propyl]propan-2-amine 2-methyl-N-[3-[1-[(3S)-3-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	4.81	-50.25	2	5	1	69	314.475	6	↓ MOL2 SDF SMILES Flexibase

54670103

Analogs

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Popular Name: 2-methyl-N-[3-[1-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propyl]propan-2-amine 2-methyl-N-[3-[1-[(3R)-3-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	4.84	-51.67	2	5	1	69	314.475	6	↓ MOL2 SDF SMILES Flexibase

54670104

Analogs

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Popular Name: 2-methyl-N-[3-[1-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propyl]propan-1-amine 2-methyl-N-[3-[1-[(3R)-3-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	5.32	-54.96	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

54670105

Analogs

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Popular Name: 2-methyl-N-[3-[1-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propyl]propan-1-amine 2-methyl-N-[3-[1-[(3S)-3-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	5.27	-53.66	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

54670106

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Popular Name: N-(2-methoxyethyl)-3-[1-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-amine N-(2-methoxyethyl)-3-[1-[(3S)-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)	0.40	2.98	-53	2	6	1	78	316.447	8	↓ MOL2 SDF SMILES Flexibase

54670107

Analogs

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Popular Name: N-(2-methoxyethyl)-3-[1-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrazol-4-yl]propan-1-amine N-(2-methoxyethyl)-3-[1-[(3R)-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)	0.40	3.02	-54.54	2	6	1	78	316.447	8	↓ MOL2 SDF SMILES Flexibase

54670129

Analogs

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Popular Name: 3-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]propan-1-amine 3-[1-[(3R)-1,1-dioxothiolan-3-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.66	0.45	-58.59	3	5	1	80	244.34	4	↓ MOL2 SDF SMILES Flexibase

54670131

Analogs

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Popular Name: 3-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]propan-1-amine 3-[1-[(3S)-1,1-dioxothiolan-3-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.66	0.49	-55.73	3	5	1	80	244.34	4	↓ MOL2 SDF SMILES Flexibase

54670133

Analogs

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Popular Name: 3-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-methyl-propan-1-amine 3-[1-[(3R)-1,1-dioxothiolan-3-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.32	2.33	-52.65	2	5	1	69	258.367	5	↓ MOL2 SDF SMILES Flexibase

54670136

Analogs

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Popular Name: 3-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-methyl-propan-1-amine 3-[1-[(3S)-1,1-dioxothiolan-3-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.32	2.37	-52.94	2	5	1	69	258.367	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 43436
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 = 43436 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=43436&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', {
        "ring.id": "43436"        

    });
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