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ZINC Item

Suppliers, Protomers, & Similar Substances

5561409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[7-methyl-2-oxo-4-(4-tert-butylphenoxy)-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-3-yl]methylen 2-[[7-methyl-2-oxo-4-(4-tert-but…

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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)	5.02	5.07	-15.27	0	6	0	91	384.439	4	↓ MOL2 SDF SMILES Flexibase

5561977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[8-(2-isopropyl-5-methyl-phenoxy)-10-oxo-1,7-diazabicyclo[4.4.0]deca-2,4,6,8-tetraen-9-yl]methyle 2-[[8-(2-isopropyl-5-methyl-phen…

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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)	4.33	4.49	-16.58	0	6	0	91	370.412	4	↓ MOL2 SDF SMILES Flexibase

5562011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[8-(2-fluorophenoxy)-10-oxo-1,7-diazabicyclo[4.4.0]deca-2,4,6,8-tetraen-9-yl]methylene]propanedin 2-[[8-(2-fluorophenoxy)-10-oxo-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)	3.03	4.13	-17.98	0	6	0	91	332.294	3	↓ MOL2 SDF SMILES Flexibase

5562565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(2,2-dicyanovinyl)-7-methyl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-4-yl]piperidine-4 1-[3-(2,2-dicyanovinyl)-7-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)	1.17	0.89	-22.33	2	8	0	128	362.393	3	↓ MOL2 SDF SMILES Flexibase

5562571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2-fluorophenoxy)-7-methyl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-3-yl]methylene]pr 2-[[4-(2-fluorophenoxy)-7-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)	3.43	4.61	-17.27	0	6	0	91	346.321	3	↓ MOL2 SDF SMILES Flexibase

5562694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-azepan-1-yl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-3-yl)-2-cyano-N-(2-furylmethyl)pr 3-(4-azepan-1-yl-2-oxo-1,5-diaza…

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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)	2.65	10.37	-17.49	1	8	0	104	417.469	5	↓ MOL2 SDF SMILES Flexibase

5562714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-methoxyphenoxy)-7-methyl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-3-yl]methylene]p 2-[[4-(4-methoxyphenoxy)-7-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)	3.37	3.93	-16.33	0	7	0	100	358.357	4	↓ MOL2 SDF SMILES Flexibase

5562768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-chloro-3-methyl-phenoxy)-7-methyl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-3-yl]me 2-[[4-(4-chloro-3-methyl-phenoxy…

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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)	4.37	4.21	-14.61	0	6	0	91	376.803	3	↓ MOL2 SDF SMILES Flexibase

5562977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(2-carbamoyl-2-cyano-vinyl)-7-methyl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-4-yl]pip 1-[3-(2-carbamoyl-2-cyano-vinyl)…

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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)	0.11	-3.3	-21.83	4	9	0	147	380.408	4	↓ MOL2 SDF SMILES Flexibase

5563034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3,5-dimethylphenoxy)-7-methyl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-3-yl]methylen 2-[[4-(3,5-dimethylphenoxy)-7-me…

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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)	4.14	4.72	-16.22	0	6	0	91	356.385	3	↓ MOL2 SDF SMILES Flexibase

5563171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[2-(allylcarbamoyl)-2-cyano-vinyl]-7-methyl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-4 1-[3-[2-(allylcarbamoyl)-2-cyano…

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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)	1.13	-1.86	-21.5	3	9	0	133	420.473	6	↓ MOL2 SDF SMILES Flexibase

5778857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-methyl-2,6-diazabicyclo[4.4.0]deca 3-[[5-(3,4-dimethylphenyl)-1,3,4…

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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)	4.70	7.04	-15.68	0	6	0	73	378.457	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.70	7.45	-39.43	1	6	1	75	379.465	4	↓ MOL2 SDF SMILES Flexibase

5780453

Analogs

7134945
14755024
15181794
2634042

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-chlorobenzothiazol-2-yl)sulfanylmethyl]-8-methyl-2,6-diazabicyclo[4.4.0]deca-1,3,7,9-tetraen-5 3-[(5-chlorobenzothiazol-2-yl)su…

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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)	5.09	-1.39	-14.8	0	4	0	47	373.89	3	↓ MOL2 SDF SMILES Flexibase

7722018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methyl-5-oxo-2,6-diazabicyclo[4.4.0]deca-1,3,7,9-tetraen-3-yl)methyl (8-methyl-5-oxo-2,6-diazabicyclo…

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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	10.1	-13.87	0	5	0	61	391.196	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	10.56	-38.86	1	5	1	62	392.204	4	↓ MOL2 SDF SMILES Flexibase

7722794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4-ethyl-5-morpholino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,7-diazabicyclo[4.4.0]deca-2,4 8-[(4-ethyl-5-morpholino-1,2,4-t…

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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)	1.80	11.03	-17.94	0	8	0	78	386.481	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	11.43	-41.14	1	8	1	79	387.489	5	↓ MOL2 SDF SMILES Flexibase

7722977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4-ethyl-5-morpholino-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,7-diazabicyclo[4.4.0]deca-2,4 8-[(4-ethyl-5-morpholino-1,2,4-t…

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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)	2.37	11.07	-17.89	0	8	0	78	386.481	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	11.47	-41.45	1	8	1	79	387.489	5	↓ MOL2 SDF SMILES Flexibase

10497391

Analogs

10536877

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-4-yl)methyl]-2,4-diazaspiro[4.4]nonane-1,3-dio 2-[(2-oxo-1,5-diazabicyclo[4.4.0…

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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)	1.40	-2.03	-17.8	1	7	0	83	312.329	2	↓ MOL2 SDF SMILES Flexibase

10497664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[7-(4-chlorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]-1,5-diazab 4-[[7-(4-chlorophenyl)-5-oxo-9-t…

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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)	4.16	0.18	-19.83	0	6	0	69	420.881	3	↓ MOL2 SDF SMILES Flexibase

10497684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]-1,7-diazabicyclo[ 8-[[5-oxo-7-(p-tolyl)-9-thia-2,4…

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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)	3.93	0.65	-20.85	0	6	0	69	400.463	3	↓ MOL2 SDF SMILES Flexibase

10497730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-4-yl)methylBLAHone (2-oxo-1,5-diazabicyclo[4.4.0]de…

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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	-0.52	-22.86	0	6	0	69	364.43	2	↓ MOL2 SDF SMILES Flexibase

10497746

Analogs

10497747
31627397
31627399

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(10-oxo-1,7-diazabicyclo[4.4.0]deca-2,4,6,8-tetraen-8-yl)methyl]BLAHone methyl-[(10-oxo-1,7-diazabicyclo…

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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)	3.41	-0.15	-22.5	0	6	0	69	378.457	2	↓ MOL2 SDF SMILES Flexibase

10497747

Analogs

31627397
31627399
10497746

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(10-oxo-1,7-diazabicyclo[4.4.0]deca-2,4,6,8-tetraen-8-yl)methyl]BLAHone methyl-[(10-oxo-1,7-diazabicyclo…

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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)	3.41	-0.15	-22.53	0	6	0	69	378.457	2	↓ MOL2 SDF SMILES Flexibase

10497761

Analogs

31628007

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)methyl]-1,7-diazabicyclo 8-[(7,8-dimethyl-5-oxo-9-thia-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)	2.36	0.21	-22.67	0	6	0	69	338.392	2	↓ MOL2 SDF SMILES Flexibase

10497772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-4-yl)methylBLAHone (2-oxo-1,5-diazabicyclo[4.4.0]de…

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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)	2.42	-0.55	-21.5	0	6	0	69	350.403	2	↓ MOL2 SDF SMILES Flexibase

10497790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2-oxo-8-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)methyl]-1,7-diazabicyclo[4.4 8-[(2-oxo-8-phenyl-7-thia-3,5-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)	3.68	0.12	-21.46	0	6	0	69	386.436	3	↓ MOL2 SDF SMILES Flexibase

10497814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[5-(o-tolyl)tetrazol-2-yl]methyl]-1,7-diazabicyclo[4.4.0]deca-2,4,6,8-tetraen-10-one 8-[[5-(o-tolyl)tetrazol-2-yl]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)	2.78	1.64	-17.54	0	7	0	77	318.34	3	↓ MOL2 SDF SMILES Flexibase

10498282

Analogs

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Popular Name: 8-[(5-oxo-9-phenyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)methyl]-1,7-diazabicyclo[4.4. 8-[(5-oxo-9-phenyl-2,4,8,9-tetra…

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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)	1.82	1.46	-23.45	0	8	0	87	370.372	3	↓ MOL2 SDF SMILES Flexibase

10499511

Analogs

10499512
11539411
11539412
36676924
36676925

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[(10-oxo-1,7-diazabicyclo[4.4.0]deca-2,4,6,8-tetraen-8-yl)methyl]-5-phenyl-imidazolidine- 5-methyl-3-[(10-oxo-1,7-diazabic…

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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	-0.92	-17.85	1	7	0	83	348.362	3	↓ MOL2 SDF SMILES Flexibase

10499512

Analogs

11539411
11539412
36676924
36676925
10499511

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[(10-oxo-1,7-diazabicyclo[4.4.0]deca-2,4,6,8-tetraen-8-yl)methyl]-5-phenyl-imidazolidine- 5-methyl-3-[(10-oxo-1,7-diazabic…

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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	-0.93	-18.34	1	7	0	83	348.362	3	↓ MOL2 SDF SMILES Flexibase

10500309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-3-[(4-oxoquinazolin-3-yl)methyl]-2,6-diazabicyclo[4.4.0]deca-1,3,7,9-tetraen-5-one 8-methyl-3-[(4-oxoquinazolin-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)	2.40	0.86	-18.66	0	6	0	69	318.336	2	↓ MOL2 SDF SMILES Flexibase

10502411

Analogs

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Popular Name: 8-methyl-3-[(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)methyl]-2,6-diazabi 8-methyl-3-[(7,7,9-trioxo-7$l^{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)	1.62	5.38	-21.59	0	7	0	89	355.375	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	6.02	-36.23	1	7	1	90	356.383	2	↓ MOL2 SDF SMILES Flexibase

50065431

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)	1.19	8.5	-49.4	1	6	1	65	290.343	7	↓ MOL2 SDF SMILES Flexibase

26706235

Analogs

26082279
26082383

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Popular Name: N-isopropyl-2-[4-(3-nitro-4-oxo-pyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]acetamide N-isopropyl-2-[4-(3-nitro-4-oxo-…

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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)	1.61	10.07	-57.62	2	10	1	117	389.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	8.15	-27.18	1	10	0	116	388.428	5	↓ MOL2 SDF SMILES Flexibase

26706291

Analogs

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Popular Name: ethyl 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)	3.48	11.51	-28.97	0	10	0	129	409.354	6	↓ MOL2 SDF SMILES Flexibase

33444748

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[(4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylene]-2-thio (5E)-3-[(2R)-2-ethylhexyl]-5-[(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)	4.76	14.38	-15.28	0	6	0	60	470.664	8	↓ MOL2 SDF SMILES Flexibase

33444749

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[(4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylene]-2-thio (5E)-3-[(2S)-2-ethylhexyl]-5-[(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)	4.76	14.02	-15.03	0	6	0	60	470.664	8	↓ MOL2 SDF SMILES Flexibase

33444751

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[(9-methyl-4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylen (5E)-3-[(2R)-2-ethylhexyl]-5-[(9…

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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)	5.16	15.15	-14.84	0	6	0	60	484.691	8	↓ MOL2 SDF SMILES Flexibase

33444753

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[(9-methyl-4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylen (5E)-3-[(2S)-2-ethylhexyl]-5-[(9…

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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)	5.16	14.76	-14.6	0	6	0	60	484.691	8	↓ MOL2 SDF SMILES Flexibase

33444755

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[(7-methyl-4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylen (5E)-3-[(2R)-2-ethylhexyl]-5-[(7…

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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)	5.16	15.04	-14.33	0	6	0	60	484.691	8	↓ MOL2 SDF SMILES Flexibase

33444757

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[(7-methyl-4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylen (5E)-3-[(2S)-2-ethylhexyl]-5-[(7…

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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)	5.16	14.66	-14.12	0	6	0	60	484.691	8	↓ MOL2 SDF SMILES Flexibase

33444759

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[[2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene] (5E)-3-[(2R)-2-ethylhexyl]-5-[[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)	5.50	15.68	-15.44	0	6	0	60	498.718	8	↓ MOL2 SDF SMILES Flexibase

33444761

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[[2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene] (5E)-3-[(2S)-2-ethylhexyl]-5-[[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)	5.50	15.25	-15.54	0	6	0	60	498.718	8	↓ MOL2 SDF SMILES Flexibase

33444763

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[[9-methyl-2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]m (5E)-3-[(2R)-2-ethylhexyl]-5-[[9…

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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)	5.90	16.62	-15.08	0	6	0	60	512.745	8	↓ MOL2 SDF SMILES Flexibase

33444765

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[[9-methyl-2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]m (5E)-3-[(2S)-2-ethylhexyl]-5-[[9…

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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)	5.90	16.68	-14.04	0	6	0	60	512.745	8	↓ MOL2 SDF SMILES Flexibase

33444767

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[[7-methyl-2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]m (5E)-3-[(2R)-2-ethylhexyl]-5-[[7…

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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)	5.90	16.46	-14.7	0	6	0	60	512.745	8	↓ MOL2 SDF SMILES Flexibase

33444769

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[[7-methyl-2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]m (5E)-3-[(2S)-2-ethylhexyl]-5-[[7…

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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)	5.90	16.51	-13.89	0	6	0	60	512.745	8	↓ MOL2 SDF SMILES Flexibase

33444771

Analogs

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Popular Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene]-3-[(2R) (5E)-5-[[2-[(2R,6S)-2,6-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)	4.93	13.65	-16.86	0	7	0	69	514.717	8	↓ MOL2 SDF SMILES Flexibase

33444773

Analogs

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Popular Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene]-3-[(2S) (5E)-5-[[2-[(2R,6S)-2,6-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)	4.93	14.17	-14.65	0	7	0	69	514.717	8	↓ MOL2 SDF SMILES Flexibase

33444775

Analogs

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Popular Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene (5E)-5-[[2-[(2R,6S)-2,6-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)	5.33	14.72	-14.99	0	7	0	69	528.744	8	↓ MOL2 SDF SMILES Flexibase

33444777

Analogs

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Popular Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene (5E)-5-[[2-[(2R,6S)-2,6-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)	5.33	14.67	-13.94	0	7	0	69	528.744	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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