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ZINC Item

Suppliers, Protomers, & Similar Substances

20118286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzamide, 4-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N-(1-phenylethyl)- benzamide, 4-[[(4,4-dimethyl-2,6…

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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)	2.96	10.51	-15.69	2	5	0	75	390.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	9.79	-53.43	3	5	1	78	391.491	5	↓ MOL2 SDF SMILES Flexibase

20118285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzamide, 4-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N-(1-phenylethyl)- benzamide, 4-[[(4,4-dimethyl-2,6…

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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)	2.96	10.51	-15.69	2	5	0	75	390.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	9.42	-59.24	3	5	1	78	391.491	5	↓ MOL2 SDF SMILES Flexibase

30831666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzeneacetamide, 4-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N,N-dimethyl- benzeneacetamide, 4-[[(4,4-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)	0.90	8.51	-16.27	1	5	0	66	328.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	7.44	-47.1	2	5	1	70	329.42	4	↓ MOL2 SDF SMILES Flexibase

20119041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propanamide, 2-(2-chlorophenoxy)-N-[4-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]phenyl]- propanamide, 2-(2-chlorophenoxy)…

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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)	3.66	11	-20.63	2	6	0	85	440.927	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	10.32	-56.45	3	6	1	88	441.935	6	↓ MOL2 SDF SMILES Flexibase

20119043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propanamide, 2-(2-chlorophenoxy)-N-[4-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]phenyl]- propanamide, 2-(2-chlorophenoxy)…

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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)	3.66	11.05	-20.57	2	6	0	85	440.927	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	10.4	-56.81	3	6	1	88	441.935	6	↓ MOL2 SDF SMILES Flexibase

20119990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propanamide, 3-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl](phenylmethyl)amino]- propanamide, 3-[[(4,4-dimethyl-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)	0.76	6.82	-14.04	2	5	0	80	328.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	5.78	-50.61	3	5	1	84	329.42	6	↓ MOL2 SDF SMILES Flexibase

20120131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzamide, 4-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N-methyl- benzamide, 4-[[(4,4-dimethyl-2,6…

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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)	1.00	5.81	-16.53	2	5	0	75	300.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.71	-51.54	3	5	1	78	301.366	3	↓ MOL2 SDF SMILES Flexibase

20123475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,6-dioxocyclohexylidene)methylamino]ethanesulfonic 2-[(2,6-dioxocyclohexylidene)met…

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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)	-3.46	-0.02	-45.67	1	6	-1	103	246.264	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.54	-3.15	-100.95	0	6	-2	110	245.256	4	↓ MOL2 SDF SMILES Flexibase

17995099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-(1-naphthyl)carbonimidoyl)cyclohex-2-en-1-one 3-hydroxy-5,5-dimethyl-2-(C-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)	4.34	10.3	-43.67	0	3	-1	52	306.385	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	9.62	-37.29	2	3	1	49	308.401	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	8.12	-15.24	1	3	0	50	307.393	2	↓ MOL2 SDF SMILES Flexibase

12402123

Analogs

4817614

Draw Identity 99% 90% 80% 70%

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)	0.68	5.92	-7.48	1	6	0	82	281.308	6	↓ MOL2 SDF SMILES Flexibase

12402128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(4-bromophenyl)amino]-4-(4,4-dimethyl-2,6-dioxo-cyclohexylidene)butyl]isoindoline-1,3-dione 2-[4-[(4-bromophenyl)amino]-4-(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)	4.82	0.88	-14.49	1	6	0	85	509.4	6	↓ MOL2 SDF SMILES Flexibase

12402129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(4,4-dimethyl-2,6-dioxo-cyclohexylidene)-4-(2-naphthylamino)butyl]isoindoline-1,3-dione 2-[4-(4,4-dimethyl-2,6-dioxo-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)	5.20	1.76	-16.41	1	6	0	85	480.564	6	↓ MOL2 SDF SMILES Flexibase

12402130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(4,4-dimethyl-2,6-dioxo-cyclohexylidene)-4-[(3-methoxyphenyl)amino]butyl]isoindoline-1,3-dione 2-[4-(4,4-dimethyl-2,6-dioxo-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)	4.05	1.67	-17.16	1	7	0	94	460.53	7	↓ MOL2 SDF SMILES Flexibase

12402131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(4,4-dimethyl-2,6-dioxo-cyclohexylidene)-4-(1-naphthylamino)butyl]isoindoline-1,3-dione 2-[4-(4,4-dimethyl-2,6-dioxo-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)	5.17	1.96	-16.53	1	6	0	85	480.564	6	↓ MOL2 SDF SMILES Flexibase

12402132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-anilino-4-(4,4-dimethyl-2,6-dioxo-cyclohexylidene)butyl]isoindoline-1,3-dione 2-[4-anilino-4-(4,4-dimethyl-2,6…

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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)	4.01	1.67	-15.99	1	6	0	85	430.504	6	↓ MOL2 SDF SMILES Flexibase

12402133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(4,4-dimethyl-2,6-dioxo-cyclohexylidene)-4-[(2-hydroxyphenyl)amino]butyl]isoindoline-1,3-dione 2-[4-(4,4-dimethyl-2,6-dioxo-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)	3.75	0.01	-14.28	2	7	0	105	446.503	6	↓ MOL2 SDF SMILES Flexibase

12402134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(4,4-dimethyl-2,6-dioxo-cyclohexylidene)-4-[(2-methoxyphenyl)amino]butyl]isoindoline-1,3-dione 2-[4-(4,4-dimethyl-2,6-dioxo-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)	4.02	2	-15.04	1	7	0	94	460.53	7	↓ MOL2 SDF SMILES Flexibase

56875119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5a,11a-Dehydrooxytetracycline; C18296 5a,11a-Dehydrooxytetracycline; 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)	-2.54	-0.03	-112.95	6	11	-1	206	457.415	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.27	-1.62	-263.83	4	11	-3	207	455.399	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.27	-2.17	-155.29	5	11	-2	204	456.407	1	↓ MOL2 SDF SMILES Flexibase

59416460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4,6-dimethyl-3-oxo-indan-5-yl)-2-propanoyl-cyclohexane-1,3-dione 5-(4,6-dimethyl-3-oxo-indan-5-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)	2.17	9.38	-51.71	0	4	-1	74	325.384	2	↓ MOL2 SDF SMILES Flexibase

60119403

Analogs

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Popular Name: 2-[1-[[(E)-3-chloroallyloxy]amino]propylidene]-5-(3,6-dihydro-2H-pyran-4-yl)cyclohexane-1,3-dione 2-[1-[[(E)-3-chloroallyloxy]amin…

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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)	1.97	7.73	-9.07	1	5	0	65	339.819	6	↓ MOL2 SDF SMILES Flexibase

60119410

Analogs

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Popular Name: 2-[1-[2-(4-chlorophenoxy)ethoxyamino]propylidene]-5-[(1S,6S)-4,7-dioxabicyclo[4.1.0]heptan-1-yl]cycl 2-[1-[2-(4-chlorophenoxy)ethoxya…

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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)	2.98	7.68	-14.16	1	7	0	86	435.904	8	↓ MOL2 SDF SMILES Flexibase

60119413

Analogs

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Popular Name: 2-[1-[2-(4-chlorophenoxy)ethoxyamino]propylidene]-5-[(1R,6R)-4,7-dioxabicyclo[4.1.0]heptan-1-yl]cycl 2-[1-[2-(4-chlorophenoxy)ethoxya…

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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)	2.98	7.82	-11.64	1	7	0	86	435.904	8	↓ MOL2 SDF SMILES Flexibase

60119416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S,6S)-4,7-dioxabicyclo[4.1.0]heptan-1-yl]-2-[1-(ethoxyamino)propylidene]cyclohexane-1,3-dione 5-[(1S,6S)-4,7-dioxabicyclo[4.1.…

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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)	1.00	4.33	-10.62	1	6	0	77	309.362	5	↓ MOL2 SDF SMILES Flexibase

60119418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R,6R)-4,7-dioxabicyclo[4.1.0]heptan-1-yl]-2-[1-(ethoxyamino)propylidene]cyclohexane-1,3-dione 5-[(1R,6R)-4,7-dioxabicyclo[4.1.…

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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)	1.00	4.48	-8.43	1	6	0	77	309.362	5	↓ MOL2 SDF SMILES Flexibase

60119420

Analogs

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Popular Name: 2-[1-(allyloxyamino)propylidene]-5-[(1S,6S)-4,7-dioxabicyclo[4.1.0]heptan-1-yl]cyclohexane-1,3-dione 2-[1-(allyloxyamino)propylidene]…

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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)	1.26	4.91	-10.53	1	6	0	77	321.373	6	↓ MOL2 SDF SMILES Flexibase

60119422

Analogs

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Popular Name: 2-[1-(allyloxyamino)propylidene]-5-[(1R,6R)-4,7-dioxabicyclo[4.1.0]heptan-1-yl]cyclohexane-1,3-dione 2-[1-(allyloxyamino)propylidene]…

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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)	1.26	5.06	-8.39	1	6	0	77	321.373	6	↓ MOL2 SDF SMILES Flexibase

60119425

Analogs

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Popular Name: 2-[1-[[(2R)-2-(4-chlorophenoxy)propoxy]amino]propylidene]-5-[(1S,6S)-4,7-dioxabicyclo[4.1.0]heptan-1 2-[1-[[(2R)-2-(4-chlorophenoxy)p…

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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)	3.34	8.31	-13.74	1	7	0	86	449.931	8	↓ MOL2 SDF SMILES Flexibase

60119426

Analogs

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Popular Name: 2-[1-[[(2R)-2-(4-chlorophenoxy)propoxy]amino]propylidene]-5-[(1R,6R)-4,7-dioxabicyclo[4.1.0]heptan-1 2-[1-[[(2R)-2-(4-chlorophenoxy)p…

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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)	3.34	8.29	-12.83	1	7	0	86	449.931	8	↓ MOL2 SDF SMILES Flexibase

60119430

Analogs

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Popular Name: 2-[1-[[(2R)-2-(2,4-difluorophenoxy)propoxy]amino]propylidene]-5-[(1S,6S)-4,7-dioxabicyclo[4.1.0]hept 2-[1-[[(2R)-2-(2,4-difluoropheno…

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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)	2.92	8.11	-13.01	1	7	0	86	451.466	8	↓ MOL2 SDF SMILES Flexibase

60119433

Analogs

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Popular Name: 2-[1-[[(2R)-2-(2,4-difluorophenoxy)propoxy]amino]propylidene]-5-[(1R,6R)-4,7-dioxabicyclo[4.1.0]hept 2-[1-[[(2R)-2-(2,4-difluoropheno…

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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)	2.92	8.08	-13.92	1	7	0	86	451.466	8	↓ MOL2 SDF SMILES Flexibase

2575738

Analogs

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Popular Name: 5,5-Dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione 5,5-Dimethyl-2-(3-methylbutanoyl…

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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)	1.99	6.63	-47.69	0	3	-1	57	223.292	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.99	7.95	-40.7	0	3	-1	57	223.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	5.18	-9.97	1	3	0	54	224.3	3	↓ MOL2 SDF SMILES Flexibase

2782724

Analogs

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Popular Name: 2-[(3,5-dimethoxyanilino)methylene]-5,5-dimethyl-cyclohexane-1,3-quinone 2-[(3,5-dimethoxyanilino)methyle…

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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)	1.85	1.81	-10.02	1	5	0	64	303.358	4	↓ MOL2 SDF SMILES Flexibase

2784449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethoxyanilino)methylene]-5,5-dimethyl-cyclohexane-1,3-quinone 2-[(2,4-dimethoxyanilino)methyle…

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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)	1.85	1.97	-9.32	1	5	0	64	303.358	4	↓ MOL2 SDF SMILES Flexibase

14552772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzamide, N-[4-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]phenyl]-2-methyl- benzamide, N-[4-[[(4,4-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)	3.10	10.24	-11.87	2	5	0	75	376.456	4	↓ MOL2 SDF SMILES Flexibase

14553079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-cyclohexanedione, 2-[[(3-bromophenyl)amino]methylene]-5,5-dimethyl- 1,3-cyclohexanedione, 2-[[(3-bro…

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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)	2.60	8.1	-7.95	1	3	0	46	322.202	2	↓ MOL2 SDF SMILES Flexibase

14553271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzamide, N-[4-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]phenyl]-3-methyl- benzamide, N-[4-[[(4,4-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)	3.13	10.15	-13.05	2	5	0	75	376.456	4	↓ MOL2 SDF SMILES Flexibase

4167176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{[(2-chloro-3-pyridinyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione 2-{[(2-chloro-3-pyridinyl)amino]…

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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)	2.46	6.22	-40.11	0	4	-1	65	277.731	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	5.23	-51.28	2	4	1	62	279.747	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	4.71	-19.8	1	4	0	63	278.739	2	↓ MOL2 SDF SMILES Flexibase

4168921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-cyclohexanedione, 5,5-dimethyl-2-[(2-naphthalenylamino)methylene]- 1,3-cyclohexanedione, 5,5-dimeth…

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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)	3.91	9.72	-44.56	0	3	-1	52	292.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	8.73	-44.39	2	3	1	49	294.374	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	8.17	-16.92	1	3	0	50	293.366	2	↓ MOL2 SDF SMILES Flexibase

4168922

Analogs

535569

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Popular Name: 3-hydroxy-2-[1-(1-naphthylimino)propyl]cyclohex-2-en-1-one 3-hydroxy-2-[1-(1-naphthylimino)…

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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)	4.18	10.04	-42.97	0	3	-1	52	292.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.9	-48.82	2	3	1	49	294.374	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	8.57	-24.53	1	3	0	50	293.366	3	↓ MOL2 SDF SMILES Flexibase

4169916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,3-dihydro-1H-inden-5-ylamino)methylene]-5,5-dimethyl-1,3-cyclohexanedione 2-[(2,3-dihydro-1H-inden-5-ylami…

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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)	3.15	9.37	-44.48	0	3	-1	52	282.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	8.35	-43.09	2	3	1	49	284.379	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	7.84	-16.06	1	3	0	50	283.371	2	↓ MOL2 SDF SMILES Flexibase

4171487

Analogs

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Popular Name: 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-cyclohexane-1,3-dione 2-[2-(3,4-diethoxyphenyl)acetyl]…

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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)	2.54	9.31	-51.9	0	5	-1	76	345.415	6	↓ MOL2 SDF SMILES Flexibase

14561116

Analogs

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Popular Name: benzamide, 3-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N,N-dipropyl- benzamide, 3-[[(4,4-dimethyl-2,6…

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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	10.68	-14.82	1	5	0	66	370.493	7	↓ MOL2 SDF SMILES Flexibase

14561743

Analogs

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Popular Name: benzamide, 3-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N-methyl-N-(phenylmethyl)- benzamide, 3-[[(4,4-dimethyl-2,6…

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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)	2.15	11.35	-16.97	1	5	0	66	390.483	5	↓ MOL2 SDF SMILES Flexibase

14563819

Analogs

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Popular Name: benzamide, 3-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N-(3-methylphenyl)- benzamide, 3-[[(4,4-dimethyl-2,6…

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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)	3.10	10.17	-16.65	2	5	0	75	376.456	4	↓ MOL2 SDF SMILES Flexibase

14565604

Analogs

14565606

Draw Identity 99% 90% 80% 70%

Popular Name: benzamide, 3-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N-(1-phenylethyl)- benzamide, 3-[[(4,4-dimethyl-2,6…

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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)	2.94	10.48	-15.41	2	5	0	75	390.483	5	↓ MOL2 SDF SMILES Flexibase

14565606

Analogs

14565604

Draw Identity 99% 90% 80% 70%

Popular Name: benzamide, 3-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N-(1-phenylethyl)- benzamide, 3-[[(4,4-dimethyl-2,6…

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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)	2.94	10.47	-15.53	2	5	0	75	390.483	5	↓ MOL2 SDF SMILES Flexibase

14566071

Analogs

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Popular Name: benzamide, N-(3-chloro-4-fluorophenyl)-3-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]- benzamide, N-(3-chloro-4-fluorop…

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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)	3.45	10.07	-18.73	2	5	0	75	414.864	4	↓ MOL2 SDF SMILES Flexibase

14567022

Analogs

10012867

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Popular Name: piperidine, 1-[4-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]benzoyl]- piperidine, 1-[4-[[(4,4-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)	1.69	9.39	-14.1	1	5	0	66	354.45	3	↓ MOL2 SDF SMILES Flexibase

14567383

Analogs

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Popular Name: benzamide, 3-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N-[3-(trifluoromethyl)phenyl]- benzamide, 3-[[(4,4-dimethyl-2,6…

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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)	3.55	10.5	-19.42	2	5	0	75	430.426	5	↓ MOL2 SDF SMILES Flexibase

14568192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 1-[3-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]benzoyl]- piperidine, 1-[3-[[(4,4-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)	1.66	9.39	-15.31	1	5	0	66	354.45	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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