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ZINC Item

Suppliers, Protomers, & Similar Substances

5562128

Analogs

8721906

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(1-ethylpropyl)-5-imino-4-[(3,4,5-trimethoxyphenyl)methylene]-9-thia-2,6,7-triazabicyclo[4.3.0]non 8-(1-ethylpropyl)-5-imino-4-[(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)	1.41	6.54	-13.98	1	8	0	99	416.503	7	↓ MOL2 SDF SMILES Flexibase

5563103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(1-ethylpropyl)-5-imino-4-[(4-isopropylphenyl)methylene]-9-thia-2,6,7-triazabicyclo[4.3.0]nona-1,7 8-(1-ethylpropyl)-5-imino-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)	3.29	-0.46	-10.44	1	5	0	71	368.506	5	↓ MOL2 SDF SMILES Flexibase

33445431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(4-(2-((4-chlorophenyl)thio)ethoxy)benzylidene)-5-imino-2-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(4-(2-((4-chlorophenyl)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)	3.90	11.51	-13.94	1	6	0	80	485.034	8	↓ MOL2 SDF SMILES Flexibase

33446042

Analogs

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Popular Name: (Z)-6-((1-(2,5-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-2-isopropyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(2,5-dimethoxyphenyl)-…

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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)	2.19	9.06	-17.81	1	8	0	95	451.552	5	↓ MOL2 SDF SMILES Flexibase

20118751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((2,5-dimethyl-1H-indol-3-yl)methylene)-2-(furan-2-yl)-5-imino-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((2,5-dimethyl-1H-indol-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)	2.18	7.04	-13.94	2	7	0	100	389.44	2	↓ MOL2 SDF SMILES Flexibase

20119463

Analogs

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Popular Name: (6E)-6-[(3-allyl-4-hydroxy-5-methoxy-phenyl)methylene]-5-imino-2-(m-tolyl)-[1,3,4]thiadiazolo[3,2-a] (6E)-6-[(3-allyl-4-hydroxy-5-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)	2.98	7.55	-13.87	2	7	0	101	432.505	5	↓ MOL2 SDF SMILES Flexibase

11536112

Analogs

16266588
33458132

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-2-cyclohexyl-5-imino-6-(thiophen-2-ylmethylene)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-2-cyclohexyl-5-imino-6-(thio…

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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)	1.84	7.37	-11.92	1	5	0	71	344.465	2	↓ MOL2 SDF SMILES Flexibase

11536113

Analogs

20114560
20114566
20114577

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[(4-ethylphenyl)methylene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (6Z)-6-[(4-ethylphenyl)methylene…

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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)	1.96	7.48	-11.31	1	5	0	71	330.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	7.38	-107.26	3	5	2	74	332.454	3	↓ MOL2 SDF SMILES Flexibase

19996839

Analogs

5091240

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-2-ethyl-5-imino-6-(1H-indol-3-ylmethylene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (6E)-2-ethyl-5-imino-6-(1H-indol…

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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	5.58	-14.9	2	6	0	87	323.381	2	↓ MOL2 SDF SMILES Flexibase

20235148

Analogs

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Popular Name: N-[4-[2-[2-ethoxy-4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy] N-[4-[2-[2-ethoxy-4-[(E)-(5-imin…

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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)	1.24	6.7	-26.89	2	10	0	128	493.545	9	↓ MOL2 SDF SMILES Flexibase

20235153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-[2-ethoxy-4-[(E)-(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl N-[4-[2-[2-ethoxy-4-[(E)-(5-imin…

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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)	0.96	7.42	-25.12	2	10	0	128	507.572	9	↓ MOL2 SDF SMILES Flexibase

20235157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-[4-[(E)-(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2,6-dim N-[4-[2-[4-[(E)-(5-imino-2-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)	0.57	6.41	-25.31	2	11	0	137	523.571	9	↓ MOL2 SDF SMILES Flexibase

20235164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-[4-[(E)-(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy] N-[4-[2-[4-[(E)-(5-imino-7-oxo-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)	2.07	8.16	-21.81	2	9	0	119	491.573	9	↓ MOL2 SDF SMILES Flexibase

20235171

Analogs

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Popular Name: N-[4-[2-[4-[(E)-[2-(2-furyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]pheno N-[4-[2-[4-[(E)-[2-(2-furyl)-5-i…

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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)	2.34	7.7	-22.66	2	10	0	132	515.551	8	↓ MOL2 SDF SMILES Flexibase

20235204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]meth N-[4-[2-[4-[(E)-[5-imino-7-oxo-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)	1.90	7.03	-17.43	2	9	0	119	517.489	8	↓ MOL2 SDF SMILES Flexibase

20235394

Analogs

4524368
4873011

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-5-imino-6-(1H-indol-3-ylmethylene)-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimid (6E)-5-imino-6-(1H-indol-3-ylmet…

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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)	2.28	8.05	-16.33	2	7	0	96	415.478	4	↓ MOL2 SDF SMILES Flexibase

20235830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-7-imino-2-methyl-6-[[4-(2-phenoxyethoxy)phenyl]methylene]isoxazolo[2,3-a]pyrimidin-5-one (6Z)-7-imino-2-methyl-6-[[4-(2-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)	2.17	8.78	-19.5	1	7	0	90	389.411	6	↓ MOL2 SDF SMILES Flexibase

20235834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyr (6Z)-6-[[3-chloro-5-ethoxy-4-(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)	2.94	10.28	-22.22	1	8	0	99	467.909	8	↓ MOL2 SDF SMILES Flexibase

20235838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]py (6Z)-6-[[3-chloro-5-methoxy-4-(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)	2.57	9.37	-22.48	1	8	0	99	453.882	7	↓ MOL2 SDF SMILES Flexibase

20235842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyr (6Z)-6-[[3-bromo-5-methoxy-4-(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)	2.70	9.47	-22.31	1	8	0	99	498.333	7	↓ MOL2 SDF SMILES Flexibase

20235846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-bromo-5-ethoxy-4-(2-phenoxyethoxy)phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyri (6Z)-6-[[3-bromo-5-ethoxy-4-(2-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)	3.07	10.39	-22.02	1	8	0	99	512.36	8	↓ MOL2 SDF SMILES Flexibase

20235849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-7-imino-2-methyl-6-[[4-[2-(4-methylphenoxy)ethoxy]phenyl]methylene]isoxazolo[2,3-a]pyrimidin-5- (6Z)-7-imino-2-methyl-6-[[4-[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)	2.62	9.46	-22.06	1	7	0	90	403.438	6	↓ MOL2 SDF SMILES Flexibase

20235852

Analogs

13110858

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]py (6Z)-6-[[3-ethoxy-4-[2-(4-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)	2.59	10.3	-21.36	1	8	0	99	447.491	8	↓ MOL2 SDF SMILES Flexibase

20235856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazolo (6Z)-6-[[3-chloro-5-ethoxy-4-[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)	3.39	10.95	-22.21	1	8	0	99	481.936	8	↓ MOL2 SDF SMILES Flexibase

20235860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazol (6Z)-6-[[3-chloro-5-methoxy-4-[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)	3.02	10.04	-22.2	1	8	0	99	467.909	7	↓ MOL2 SDF SMILES Flexibase

20235865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazolo (6Z)-6-[[3-bromo-5-methoxy-4-[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)	3.15	10.15	-21.95	1	8	0	99	512.36	7	↓ MOL2 SDF SMILES Flexibase

20235869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyrimid (6Z)-6-[[4-[2-(3,4-dimethylpheno…

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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	10.01	-22.29	1	7	0	90	417.465	6	↓ MOL2 SDF SMILES Flexibase

20235873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxy-phenyl]methylene]-7-imino-2-methyl-isoxazolo[2, (6Z)-6-[[4-[2-(3,4-dimethylpheno…

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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)	2.59	9.94	-21.76	1	8	0	99	447.491	7	↓ MOL2 SDF SMILES Flexibase

20235876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxy-phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3 (6Z)-6-[[4-[2-(3,4-dimethylpheno…

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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	10.84	-21.65	1	8	0	99	461.518	8	↓ MOL2 SDF SMILES Flexibase

20235879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxy-phenyl]methylene]-7-imino-2-methyl-isox (6Z)-6-[[3-chloro-4-[2-(3,4-dime…

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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)	3.77	11.49	-22.53	1	8	0	99	495.963	8	↓ MOL2 SDF SMILES Flexibase

20235882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxy-phenyl]methylene]-7-imino-2-methyl-iso (6Z)-6-[[3-chloro-4-[2-(3,4-dime…

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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)	3.39	10.59	-22.57	1	8	0	99	481.936	7	↓ MOL2 SDF SMILES Flexibase

20235887

Analogs

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Popular Name: (6Z)-7-imino-2-methyl-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylene]isoxazolo[2,3-a]pyrimidin-5- (6Z)-7-imino-2-methyl-6-[[4-[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)	2.60	9.46	-22.18	1	7	0	90	403.438	6	↓ MOL2 SDF SMILES Flexibase

20235891

Analogs

13110858

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-7-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylene]-2-methyl-isoxazolo[2,3-a]p (6Z)-7-imino-6-[[3-methoxy-4-[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)	2.19	9.38	-21.58	1	8	0	99	433.464	7	↓ MOL2 SDF SMILES Flexibase

20235895

Analogs

13110858

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]py (6Z)-6-[[3-ethoxy-4-[2-(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)	2.56	10.3	-21.52	1	8	0	99	447.491	8	↓ MOL2 SDF SMILES Flexibase

20235899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-5-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazolo (6Z)-6-[[3-chloro-5-ethoxy-4-[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)	3.37	10.95	-22.39	1	8	0	99	481.936	8	↓ MOL2 SDF SMILES Flexibase

20235904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazol (6Z)-6-[[3-chloro-5-methoxy-4-[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)	2.99	10.03	-22.44	1	8	0	99	467.909	7	↓ MOL2 SDF SMILES Flexibase

20235909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazolo (6Z)-6-[[3-bromo-5-methoxy-4-[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)	3.12	10.15	-22.1	1	8	0	99	512.36	7	↓ MOL2 SDF SMILES Flexibase

20235918

Analogs

13110858

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]p (6Z)-6-[[3-ethoxy-4-[2-(2-methox…

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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)	1.75	9.55	-24.39	1	9	0	108	463.49	9	↓ MOL2 SDF SMILES Flexibase

20235921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazol (6Z)-6-[[3-chloro-5-ethoxy-4-[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)	2.56	10.2	-25.25	1	9	0	108	497.935	9	↓ MOL2 SDF SMILES Flexibase

20235925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazo (6Z)-6-[[3-chloro-5-methoxy-4-[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)	2.18	9.29	-25.48	1	9	0	108	483.908	8	↓ MOL2 SDF SMILES Flexibase

20235930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-methoxy-phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]p (6Z)-6-[[4-[2-(4-bromophenoxy)et…

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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)	2.57	9.33	-23.75	1	8	0	99	498.333	7	↓ MOL2 SDF SMILES Flexibase

20235934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxy-phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]py (6Z)-6-[[4-[2-(4-bromophenoxy)et…

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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)	2.95	10.25	-20.37	1	8	0	99	512.36	8	↓ MOL2 SDF SMILES Flexibase

20235938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[4-[2-(2-allylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyrimidin-5- (6Z)-6-[[4-[2-(2-allylphenoxy)et…

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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)	2.95	10.84	-19.23	1	7	0	90	429.476	8	↓ MOL2 SDF SMILES Flexibase

20235942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[4-[2-(2-allylphenoxy)ethoxy]-3-methoxy-phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]p (6Z)-6-[[4-[2-(2-allylphenoxy)et…

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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	10.76	-24.2	1	8	0	99	459.502	9	↓ MOL2 SDF SMILES Flexibase

20235945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[4-[2-(2-allylphenoxy)ethoxy]-3-ethoxy-phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]py (6Z)-6-[[4-[2-(2-allylphenoxy)et…

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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)	2.91	11.68	-21.04	1	8	0	99	473.529	10	↓ MOL2 SDF SMILES Flexibase

20235949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[4-[2-(2-allylphenoxy)ethoxy]-3-chloro-5-methoxy-phenyl]methylene]-7-imino-2-methyl-isoxazol (6Z)-6-[[4-[2-(2-allylphenoxy)et…

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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	11.42	-22.09	1	8	0	99	493.947	9	↓ MOL2 SDF SMILES Flexibase

20235953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-7-imino-2-methyl-6-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylene]isoxazolo[2,3-a]pyrimidin-5- (6Z)-7-imino-2-methyl-6-[[4-[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)	2.57	9.53	-21.81	1	7	0	90	403.438	6	↓ MOL2 SDF SMILES Flexibase

20235956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-7-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylene]-2-methyl-isoxazolo[2,3-a]p (6Z)-7-imino-6-[[3-methoxy-4-[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)	2.16	9.46	-21.36	1	8	0	99	433.464	7	↓ MOL2 SDF SMILES Flexibase

20235960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]py (6Z)-6-[[3-ethoxy-4-[2-(2-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)	2.54	10.37	-21.22	1	8	0	99	447.491	8	↓ MOL2 SDF SMILES Flexibase

20235964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylene]-7-imino-2-methyl-isoxazol (6Z)-6-[[3-chloro-5-methoxy-4-[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)	2.97	10.1	-22.06	1	8	0	99	467.909	7	↓ MOL2 SDF SMILES Flexibase

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