ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

71498170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[2-(methylamino)thiazole-4-carbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-[2-(methylamino)thiazole-4-car…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-14.54	2	7	0	91	367.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	4.8	-57.03	1	7	-1	94	366.426	3	↓ MOL2 SDF SMILES Flexibase

71498182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-methylfuran-2-carbonyl)-2-(3-pyridyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-(3-methylfuran-2-carbonyl)-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.68	-14.76	1	7	0	92	336.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	3.84	-50.63	0	7	-1	95	335.343	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	6.16	-54.79	2	7	1	93	337.359	2	↓ MOL2 SDF SMILES Flexibase

71498985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[5-(hydroxymethyl)furan-2-carbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-[5-(hydroxymethyl)furan-2-carb…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.67	4.37	-15.26	2	7	0	99	351.362	3	↓ MOL2 SDF SMILES Flexibase

71499117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylmethyl)-7-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimi 2-(cyclopropylmethyl)-7-(5-propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.01	3.48	-13.14	1	8	0	105	343.387	5	↓ MOL2 SDF SMILES Flexibase

71499228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-oxo-2-[4-oxo-2-(4-pyridyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-N-phenyl-acetamide 2-oxo-2-[4-oxo-2-(4-pyridyl)-3,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.64	5.3	-11.87	2	8	0	108	375.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.43	-47.75	1	8	-1	111	374.38	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	5.76	-49.77	3	8	1	109	376.396	3	↓ MOL2 SDF SMILES Flexibase

71499232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-N-(m-tolyl)-3-oxo-propanam 3-[2-(dimethylamino)-4-oxo-3,5,6…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.47	9.11	-27.77	2	8	0	98	369.425	4	↓ MOL2 SDF SMILES Flexibase

71523859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-phenylisoxazole-5-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-(3-phenylisoxazole-5-carbonyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.12	6.16	-15.16	1	7	0	92	322.324	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	4.1	-46.82	0	7	-1	95	321.316	2	↓ MOL2 SDF SMILES Flexibase

71523861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-7-[2-(4-methylphenoxy)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 2-methyl-7-[2-(4-methylphenoxy)e…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.28	4.28	-15.97	1	7	0	92	363.439	5	↓ MOL2 SDF SMILES Flexibase

71523897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dimethylamino)-7-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-3,5,6,8-tetrahydropyrido[3,4- 2-(dimethylamino)-7-(2,7-dimethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.22	8.56	-15.63	1	9	0	100	367.413	2	↓ MOL2 SDF SMILES Flexibase

71524102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-oxo-2-(4-pyridyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-sulfonamide N,N-dimethyl-4-oxo-2-(4-pyridyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.10	1.85	-13.58	1	8	0	99	335.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	0.06	-46.18	0	8	-1	102	334.381	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.10	2.31	-52.68	2	8	1	101	336.397	3	↓ MOL2 SDF SMILES Flexibase

71524628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[2-(5-chloro-6-methyl-benzofuran-3-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-[2-(5-chloro-6-methyl-benzofur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.10	7.84	-20.89	1	6	0	79	357.797	2	↓ MOL2 SDF SMILES Flexibase

71551652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2-chloro-5-methyl-benzoyl)-2-(2-pyridyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-(2-chloro-5-methyl-benzoyl)-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.27	7.92	-17.63	1	6	0	79	380.835	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	5.93	-56.36	0	6	-1	82	379.827	2	↓ MOL2 SDF SMILES Flexibase

71551681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-7-[3-(1H-indol-3-yl)propanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 2-amino-7-[3-(1H-indol-3-yl)prop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.29	6.61	-18.62	4	7	0	108	337.383	3	↓ MOL2 SDF SMILES Flexibase

71551721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]sulfonyl]benzoic 4-[[2-(dimethylamino)-4-oxo-3,5,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.47	6.33	-57.66	1	9	-1	127	377.402	4	↓ MOL2 SDF SMILES Flexibase

71551798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-7-(6-isopropyl-1H-indole-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 2-amino-7-(6-isopropyl-1H-indole…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.48	7.1	-16.03	4	7	0	108	351.41	2	↓ MOL2 SDF SMILES Flexibase

71551818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[4-(4-isopropylphenyl)butanoyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-[4-(4-isopropylphenyl)butanoyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.20	9.83	-17.35	1	5	0	66	353.466	5	↓ MOL2 SDF SMILES Flexibase

71552289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(1-ethylpyrazole-3-carbonyl)-2-(2-pyridyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-(1-ethylpyrazole-3-carbonyl)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.03	-17.68	1	8	0	97	350.382	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	4.04	-59.5	0	8	-1	100	349.374	3	↓ MOL2 SDF SMILES Flexibase

71575359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(2S)-2-amino-3,3-dimethyl-butanoyl]-2-(2-pyridyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-[(2S)-2-amino-3,3-dimethyl-but…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.55	3.98	-52.93	4	7	1	107	342.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	1.67	-51.34	2	7	-1	108	340.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.55	3.68	-13.67	3	7	0	105	341.415	3	↓ MOL2 SDF SMILES Flexibase

71575420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2-propoxybenzoyl)-2-(2-pyridyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-(2-propoxybenzoyl)-2-(2-pyridy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.66	8.25	-19.52	1	7	0	88	390.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	6.25	-59.64	0	7	-1	91	389.435	5	↓ MOL2 SDF SMILES Flexibase

71575435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile 2-(4-oxo-3,5,6,8-tetrahydropyrid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.04	5.6	-25.93	1	6	0	90	280.287	1	↓ MOL2 SDF SMILES Flexibase

71575772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-oxo-2-(2-pyridyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile 2-[4-oxo-2-(2-pyridyl)-3,5,6,8-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.04	-25.34	1	7	0	103	357.373	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	5.04	-63.38	0	7	-1	106	356.365	2	↓ MOL2 SDF SMILES Flexibase

71575775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-7-[3-(5-phenyltetrazol-2-yl)propanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 2-methyl-7-[3-(5-phenyltetrazol-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.95	-17.46	1	9	0	110	365.397	4	↓ MOL2 SDF SMILES Flexibase

71575975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-7-[(2S)-2-(1-oxoisoindolin-2-yl)butanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 2-methyl-7-[(2S)-2-(1-oxoisoindo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.61	8.02	-27.1	1	7	0	86	366.421	3	↓ MOL2 SDF SMILES Flexibase

71575977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-7-[(2R)-2-(1-oxoisoindolin-2-yl)butanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 2-methyl-7-[(2R)-2-(1-oxoisoindo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.61	8.55	-29.79	1	7	0	86	366.421	3	↓ MOL2 SDF SMILES Flexibase

71576022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-7-[4-(2-methyltetrazol-5-yl)benzoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 2-amino-7-[4-(2-methyltetrazol-5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.45	4.18	-21.06	3	10	0	136	352.358	2	↓ MOL2 SDF SMILES Flexibase

71576084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2-chloro-5-pyrazol-1-yl-benzoyl)-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-(2-chloro-5-pyrazol-1-yl-benzo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.88	6.96	-18.51	1	7	0	84	369.812	2	↓ MOL2 SDF SMILES Flexibase

71576128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[2-(methylamino)pyrimidine-5-carbonyl]-2-(4-pyridyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-on 7-[2-(methylamino)pyrimidine-5-c…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.11	-15.7	2	9	0	117	363.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	3.27	-49.87	1	9	-1	120	362.373	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	5.57	-55.86	3	9	1	118	364.389	3	↓ MOL2 SDF SMILES Flexibase

71589424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[3-(2,4-difluorophenyl)propanoyl]-2-(4-pyridyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-[3-(2,4-difluorophenyl)propano…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.41	8.64	-15.04	1	6	0	79	396.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.79	-48.8	0	6	-1	82	395.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	9.09	-55.92	2	6	1	80	397.405	4	↓ MOL2 SDF SMILES Flexibase

71589427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dimethylamino)-7-(6-oxo-1H-pyridine-3-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 2-(dimethylamino)-7-(6-oxo-1H-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.36	4.73	-21.38	2	8	0	102	315.333	2	↓ MOL2 SDF SMILES Flexibase

71589466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2-anilinopyrimidine-5-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-(2-anilinopyrimidine-5-carbony…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.45	7.72	-18.09	2	8	0	104	348.366	3	↓ MOL2 SDF SMILES Flexibase

71589667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[2-[(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]acetyl]-2-(3-pyridyl)-3,5,6,8-tetrahydropyrido[3,4-d]py 7-[2-[(1R,4S)-5-azabicyclo[2.2.1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.98	7.35	-47.22	2	7	1	83	366.445	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	5.5	-64.54	1	7	0	86	365.437	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	7.81	-98.15	3	7	2	85	367.453	3	↓ MOL2 SDF SMILES Flexibase

71589683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[2-(5-ethylbenzofuran-3-yl)acetyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 7-[2-(5-ethylbenzofuran-3-yl)ace…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.04	8.11	-19.84	1	6	0	79	351.406	3	↓ MOL2 SDF SMILES Flexibase

71589693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-7-[2-[4-(tetrazol-1-yl)phenoxy]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one 2-methyl-7-[2-[4-(tetrazol-1-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-25.62	1	10	0	119	367.369	4	↓ MOL2 SDF SMILES Flexibase

71589745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-7-[2-[[(2S)-tetrahydropyran-2-yl]methoxy]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4- 2-amino-7-[2-[[(2S)-tetrahydropy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.32	4.42	-21.41	3	8	0	111	322.365	4	↓ MOL2 SDF SMILES Flexibase

71589746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-7-[2-[[(2R)-tetrahydropyran-2-yl]methoxy]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4- 2-amino-7-[2-[[(2R)-tetrahydropy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.32	4.42	-21.74	3	8	0	111	322.365	4	↓ MOL2 SDF SMILES Flexibase

57731251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2-chloro-6-methyl-pyrimidin-4-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido 7-(2-chloro-6-methyl-pyrimidin-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	9.04	-13.86	1	8	0	87	390.875	2	↓ MOL2 SDF SMILES Flexibase

57731255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2-chloro-6-methyl-pyrimidin-4-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido 7-(2-chloro-6-methyl-pyrimidin-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	9.13	-13.94	1	8	0	87	390.875	2	↓ MOL2 SDF SMILES Flexibase

67431954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-oxo-7-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-y 4-[4-oxo-7-(6-oxo-4,5-dihydro-1H…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.64	1.37	-19.65	4	10	0	151	394.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	-0.46	-55.72	3	10	-1	154	393.383	3	↓ MOL2 SDF SMILES Flexibase

67447285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[7-(3-methyl-1H-pyrazole-5-carbonyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide 4-[7-(3-methyl-1H-pyrazole-5-car…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.50	2.71	-19.66	4	9	0	138	378.392	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.50	2.88	-20.89	4	9	0	138	378.392	3	↓ MOL2 SDF SMILES Flexibase

67934569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[7-[(2S)-2-hydroxypropanoyl]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide 4-[7-[(2S)-2-hydroxypropanoyl]-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.32	0.89	-24.92	4	8	0	129	342.355	3	↓ MOL2 SDF SMILES Flexibase

67983203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[7-(1-carbamoylcyclopropanecarbonyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide 4-[7-(1-carbamoylcyclopropanecar…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.88	0.44	-18.54	5	9	0	152	381.392	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17138
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 = 17138 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17138&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "17138"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations