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ZINC Item

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6878753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)-methyl-amino]methyl]-2-ph [1-[[(9,9-dioxo-9$l^{6}-thia-8-a…

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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)	4.04	-2.92	-27.23	0	7	0	85	484.961	9	↓ MOL2 SDF SMILES Flexibase

9284333

Analogs

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Popular Name: 1-[(4-acetylphenyl)carbamoyl]ethyl 1-[(4-acetylphenyl)carbamoyl]ethyl

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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)	0.93	6.27	-32.53	2	9	0	131	443.481	9	↓ MOL2 SDF SMILES Flexibase

9284334

Analogs

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Popular Name: 1-[(4-acetylphenyl)carbamoyl]ethyl 1-[(4-acetylphenyl)carbamoyl]ethyl

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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)	0.93	6.28	-32.65	2	9	0	131	443.481	9	↓ MOL2 SDF SMILES Flexibase

9284371

Analogs

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Popular Name: (oxoBLAHyl)methyl (oxoBLAHyl)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)	2.13	-3.41	-28.47	1	8	0	115	466.515	8	↓ MOL2 SDF SMILES Flexibase

9284386

Analogs

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Popular Name: dimethyl dimethyl

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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)	0.49	-5.64	-34.81	3	11	0	163	481.508	11	↓ MOL2 SDF SMILES Flexibase

10499025

Analogs

10499027

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-[(1-phenylpyrazol-4 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	2.13	-5.75	-21.94	2	8	0	105	451.552	9	↓ MOL2 SDF SMILES Flexibase

10499027

Analogs

10499025

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-[(1-phenylpyrazol-4 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	2.13	-5.75	-22.53	2	8	0	105	451.552	9	↓ MOL2 SDF SMILES Flexibase

10971573

Analogs

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Popular Name: [1-(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)-3-piperidyl]-(8-methyl-3,4- [1-(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	3.02	-4.56	-25.58	0	6	0	70	423.538	2	↓ MOL2 SDF SMILES Flexibase

10971577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)-3-piperidyl]-(8-methyl-3,4- [1-(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	3.02	-5.2	-24.14	0	6	0	70	423.538	2	↓ MOL2 SDF SMILES Flexibase

33217121

Analogs

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Popular Name: (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-isopropyl-1,3-benzoxazol-5-yl)-3-methyl-butanam (2S)-2-[(1,1-dioxo-1,2-benzothia…

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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)	3.00	4.04	-20.59	2	8	0	114	440.525	6	↓ MOL2 SDF SMILES Flexibase

44995827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine N-[(3-methylisoxazol-5-yl)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)	0.38	2.22	-20.37	1	6	0	85	277.305	3	↓ MOL2 SDF SMILES Flexibase

46920724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-met (2S)-N-[1-[(2-chlorophenyl)methy…

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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)	2.84	7.55	-22.51	2	8	0	110	498.992	7	↓ MOL2 SDF SMILES Flexibase

52818545

Analogs

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Popular Name: 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methyl-amino]-N-(1,1,3,3-tetramethylbutyl)acetamide 2-[(1,1-dioxo-1,2-benzothiazol-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)	2.67	6.13	-25.02	1	6	0	79	365.499	6	↓ MOL2 SDF SMILES Flexibase

52842683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methyl-amino]-N-(2-pyridyl)acetamide 2-[(1,1-dioxo-1,2-benzothiazol-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)	0.56	4.28	-31.01	1	7	0	92	330.369	4	↓ MOL2 SDF SMILES Flexibase

52894200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-indol-1-ylpropyl)acetamide 2-[(1,1-dioxo-1,2-benzothiazol-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)	1.83	5.72	-22.39	2	7	0	93	396.472	7	↓ MOL2 SDF SMILES Flexibase

52926045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-aminophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine N-[(3-aminophenyl)methyl]-1,1-di…

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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)	0.49	2.33	-17.86	3	5	0	85	287.344	3	↓ MOL2 SDF SMILES Flexibase

52953225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-pyridylmethyl)acetamide N-cyclopropyl-2-[(1,1-dioxo-1,2-…

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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	4.48	-20.75	1	7	0	92	370.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.02	5.13	-48.14	2	7	1	93	371.442	6	↓ MOL2 SDF SMILES Flexibase

11535321

Analogs

11535322

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]hexanoylaminomet N-[4-[2-[(9,9-dioxo-9$l^{6}-thia…

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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)	2.62	-7.01	-24.69	3	9	0	130	494.573	10	↓ MOL2 SDF SMILES Flexibase

11535322

Analogs

11535321

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]hexanoylaminomet N-[4-[2-[(9,9-dioxo-9$l^{6}-thia…

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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)	2.62	-7.01	-23.71	3	9	0	130	494.573	10	↓ MOL2 SDF SMILES Flexibase

18949057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(1-methylpyrazol-3-yl)piperidine-3-carboxamide (3R)-1-(1,1-dioxo-1,2-benzothiaz…

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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)	0.43	4.59	-28.4	1	8	0	97	373.438	3	↓ MOL2 SDF SMILES Flexibase

18949058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(1-methylpyrazol-3-yl)piperidine-3-carboxamide (3S)-1-(1,1-dioxo-1,2-benzothiaz…

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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)	0.43	4.52	-29.68	1	8	0	97	373.438	3	↓ MOL2 SDF SMILES Flexibase

18958042

Analogs

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Popular Name: 2-(4-ethoxyphenoxy)ethyl 2-(4-ethoxyphenoxy)ethyl

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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)	2.56	7.82	-28.06	0	8	0	95	444.509	9	↓ MOL2 SDF SMILES Flexibase

18958547

Analogs

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Popular Name: [5-(4-fluorophenyl)oxazol-2-yl]methyl [5-(4-fluorophenyl)oxazol-2-yl]m…

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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)	2.74	6.48	-29.06	0	8	0	102	455.467	6	↓ MOL2 SDF SMILES Flexibase

18958651

Analogs

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Popular Name: [2-oxo-2-(prop-2-ynylamino)ethyl] [2-oxo-2-(prop-2-ynylamino)ethyl]

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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)	-0.20	4.55	-29.54	1	8	0	105	375.406	6	↓ MOL2 SDF SMILES Flexibase

18958673

Analogs

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Popular Name: [5-(2-furyl)isoxazol-3-yl]methyl [5-(2-furyl)isoxazol-3-yl]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)	1.92	7.16	-30	0	9	0	115	427.438	6	↓ MOL2 SDF SMILES Flexibase

18958676

Analogs

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Popular Name: [2-[[(1R)-1-(1-naphthyl)ethyl]amino]-2-oxo-ethyl] [2-[[(1R)-1-(1-naphthyl)ethyl]am…

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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)	2.76	10.06	-30.85	1	8	0	105	491.569	7	↓ MOL2 SDF SMILES Flexibase

18958678

Analogs

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Popular Name: [2-[[(1S)-1-(1-naphthyl)ethyl]amino]-2-oxo-ethyl] [2-[[(1S)-1-(1-naphthyl)ethyl]am…

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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)	2.76	10.01	-31.25	1	8	0	105	491.569	7	↓ MOL2 SDF SMILES Flexibase

18958697

Analogs

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Popular Name: [2-[(2-fluorophenyl)methylamino]-2-oxo-ethyl] [2-[(2-fluorophenyl)methylamino]…

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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)	1.16	7.08	-30.2	1	8	0	105	445.472	7	↓ MOL2 SDF SMILES Flexibase

11807018

Analogs

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Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-(6-methoxybenzothia 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	3.36	-7.08	-23.18	2	8	0	110	458.565	8	↓ MOL2 SDF SMILES Flexibase

11807022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-(6-methoxybenzothia 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	3.36	-7.08	-23.19	2	8	0	110	458.565	8	↓ MOL2 SDF SMILES Flexibase

11807243

Analogs

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Popular Name: N-benzothiazol-2-yl-2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]he N-benzothiazol-2-yl-2-[(9,9-diox…

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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)	3.33	-7.22	-21.49	2	7	0	101	428.539	7	↓ MOL2 SDF SMILES Flexibase

11807246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzothiazol-2-yl-2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]he N-benzothiazol-2-yl-2-[(9,9-diox…

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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)	3.33	-7.22	-21.5	2	7	0	101	428.539	7	↓ MOL2 SDF SMILES Flexibase

19433913

Analogs

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Popular Name: methyl 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)	-0.19	0.12	-26.3	2	6	0	99	240.24	2	↓ MOL2 SDF SMILES Flexibase

53409284

Analogs

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Popular Name: 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methyl-amino]-N-[(1-methylpyrazol-4-yl)methyl]acetamide 2-[(1,1-dioxo-1,2-benzothiazol-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)	-0.33	2.49	-29.65	1	8	0	97	347.4	5	↓ MOL2 SDF SMILES Flexibase

11836515

Analogs

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Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-(4-methylsulfanylph 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	3.21	-6.08	-20.01	2	6	0	88	417.556	8	↓ MOL2 SDF SMILES Flexibase

11836516

Analogs

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Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-(4-methylsulfanylph 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	3.21	-6.1	-19.61	2	6	0	88	417.556	8	↓ MOL2 SDF SMILES Flexibase

53461691

Analogs

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Popular Name: azocan-1-yl-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone azocan-1-yl-[4-[(1,1-dioxo-1,2-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)	2.62	7.76	-23.54	1	6	0	79	397.5	3	↓ MOL2 SDF SMILES Flexibase

11984306

Analogs

11984312

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-[4-(2,2,2-trifluoro 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	3.76	-3.86	-22.32	2	7	0	97	469.485	10	↓ MOL2 SDF SMILES Flexibase

11984312

Analogs

11984306

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-[4-(2,2,2-trifluoro 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	3.76	-3.87	-21.17	2	7	0	97	469.485	10	↓ MOL2 SDF SMILES Flexibase

11984778

Analogs

11984781

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-[(4-fluoro-3-methyl 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	3.02	-5.49	-19.22	2	6	0	88	417.506	8	↓ MOL2 SDF SMILES Flexibase

11984781

Analogs

11984778

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-[(4-fluoro-3-methyl 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	3.02	-5.49	-19.19	2	6	0	88	417.506	8	↓ MOL2 SDF SMILES Flexibase

11985133

Analogs

11985135

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-(4-methylthiazol-2- 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	2.05	-6.8	-19.54	2	7	0	101	392.506	7	↓ MOL2 SDF SMILES Flexibase

11985135

Analogs

11985133

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-(4-methylthiazol-2- 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	2.05	-6.8	-19.53	2	7	0	101	392.506	7	↓ MOL2 SDF SMILES Flexibase

11986047

Analogs

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Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-3-methyl-N-(4,5,6,7-t 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	-7.25	-20.45	2	7	0	101	418.544	5	↓ MOL2 SDF SMILES Flexibase

11986551

Analogs

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Popular Name: 3-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,7,10-tetraen-7-yl)amino]-N-(4,5,6,7-tetrahydr 3-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	1.41	-8.34	-35.93	2	7	0	101	390.49	5	↓ MOL2 SDF SMILES Flexibase

11987254

Analogs

11987255

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-(5-methylthiazol-2- 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	2.05	-6.73	-21.7	2	7	0	101	392.506	7	↓ MOL2 SDF SMILES Flexibase

11987255

Analogs

11987254

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-(5-methylthiazol-2- 2-[(9,9-dioxo-9$l^{6}-thia-8-aza…

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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)	2.05	-6.73	-21.66	2	7	0	101	392.506	7	↓ MOL2 SDF SMILES Flexibase

12006947

Analogs

12006949

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(phenylcarbamoylcarbamoyl)ethyl 1-(phenylcarbamoylcarbamoyl)ethyl

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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)	0.72	-6.49	-33.63	3	10	0	143	430.442	7	↓ MOL2 SDF SMILES Flexibase

12006949

Analogs

12006947

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(phenylcarbamoylcarbamoyl)ethyl 1-(phenylcarbamoylcarbamoyl)ethyl

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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)	0.72	-6.55	-33.57	3	10	0	143	430.442	7	↓ MOL2 SDF SMILES Flexibase

12016528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(3-chlorophenyl)methyl]thiazol-2-yl]-2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5, N-[5-[(3-chlorophenyl)methyl]thi…

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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)	3.86	-6.46	-21.61	2	7	0	101	489.022	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4719
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 = 4719 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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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