ZINC 12

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)	1.37	2.54	-18.45	3	9	0	126	400.435	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.82	3.26	-42.47	2	9	-1	129	399.427	6	↓ MOL2 SDF SMILES Flexibase

49551150

Analogs

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Popular Name: (5S)-1-isopentyl-N-(2-methoxyphenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxami (5S)-1-isopentyl-N-(2-methoxyphe…

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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)	1.37	2.5	-18.52	3	9	0	126	400.435	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.82	4.34	-39.05	2	9	-1	129	399.427	6	↓ MOL2 SDF SMILES Flexibase

49551194

Analogs

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Popular Name: (5R)-1-isopentyl-N-(3-methylsulfanylphenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-ca (5R)-1-isopentyl-N-(3-methylsulf…

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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)	1.77	4.12	-21.67	3	8	0	117	416.503	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.22	4.84	-46.1	2	8	-1	119	415.495	6	↓ MOL2 SDF SMILES Flexibase

49551196

Analogs

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Popular Name: (5S)-1-isopentyl-N-(3-methylsulfanylphenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-ca (5S)-1-isopentyl-N-(3-methylsulf…

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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)	1.77	4.12	-21.6	3	8	0	117	416.503	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.22	5.98	-39.64	2	8	-1	119	415.495	6	↓ MOL2 SDF SMILES Flexibase

49551242

Analogs

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Popular Name: (5R)-N-(3,4-difluorophenyl)-1-(2-methoxyethyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5 (5R)-N-(3,4-difluorophenyl)-1-(2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.05	0.56	-19.75	3	9	0	126	394.334	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.40	1.3	-38.28	2	9	-1	129	393.326	5	↓ MOL2 SDF SMILES Flexibase

49551244

Analogs

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Popular Name: (5S)-N-(3,4-difluorophenyl)-1-(2-methoxyethyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5 (5S)-N-(3,4-difluorophenyl)-1-(2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.05	0.56	-22.54	3	9	0	126	394.334	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.40	2.41	-38.06	2	9	-1	129	393.326	5	↓ MOL2 SDF SMILES Flexibase

49551386

Analogs

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Popular Name: (5R)-N-(4-fluorophenyl)-1-(2-methoxyethyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-car (5R)-N-(4-fluorophenyl)-1-(2-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)	-0.14	0.5	-20.81	3	9	0	126	376.344	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.31	1.25	-40.82	2	9	-1	129	375.336	5	↓ MOL2 SDF SMILES Flexibase

49551389

Analogs

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Popular Name: (5S)-N-(4-fluorophenyl)-1-(2-methoxyethyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-car (5S)-N-(4-fluorophenyl)-1-(2-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)	-0.14	0.51	-19.35	3	9	0	126	376.344	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.31	2.36	-36.74	2	9	-1	129	375.336	5	↓ MOL2 SDF SMILES Flexibase

49551448

Analogs

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Popular Name: (5R)-N-(3-fluorophenyl)-1-(2-methoxyethyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-car (5R)-N-(3-fluorophenyl)-1-(2-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)	-0.17	0.5	-18.63	3	9	0	126	376.344	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.28	1.25	-40.23	2	9	-1	129	375.336	5	↓ MOL2 SDF SMILES Flexibase

49551450

Analogs

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Popular Name: (5S)-N-(3-fluorophenyl)-1-(2-methoxyethyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-car (5S)-N-(3-fluorophenyl)-1-(2-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)	-0.17	0.51	-21.41	3	9	0	126	376.344	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.28	2.37	-39.88	2	9	-1	129	375.336	5	↓ MOL2 SDF SMILES Flexibase

49551502

Analogs

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Popular Name: (5R)-1-benzyl-N-(3-methoxyphenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide (5R)-1-benzyl-N-(3-methoxyphenyl…

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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)	1.34	3.56	-20.27	3	9	0	126	420.425	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.79	4.28	-41.18	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	0.83	-67.47	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase

49551505

Analogs

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Popular Name: (5S)-1-benzyl-N-(3-methoxyphenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide (5S)-1-benzyl-N-(3-methoxyphenyl…

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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)	1.34	3.56	-20.53	3	9	0	126	420.425	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.79	5.29	-37.63	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	0.82	-66.88	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase

49551571

Analogs

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Popular Name: (5R)-1-benzyl-N-(2,4-dichlorophenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxami (5R)-1-benzyl-N-(2,4-dichlorophe…

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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	5.4	-17.19	3	8	0	117	459.289	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.04	6.13	-35.78	2	8	-1	119	458.281	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	2.68	-61.97	2	8	-1	120	458.281	4	↓ MOL2 SDF SMILES Flexibase

49551573

Analogs

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Popular Name: (5S)-1-benzyl-N-(2,4-dichlorophenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxami (5S)-1-benzyl-N-(2,4-dichlorophe…

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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	5.39	-17.18	3	8	0	117	459.289	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.04	7.25	-33.02	2	8	-1	119	458.281	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	2.67	-62.75	2	8	-1	120	458.281	4	↓ MOL2 SDF SMILES Flexibase

49551603

Analogs

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Popular Name: (5R)-1-isopentyl-2,4,7-trioxo-N-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine- (5R)-1-isopentyl-2,4,7-trioxo-N-…

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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)	2.33	2.9	-19.33	3	9	0	126	454.405	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.78	3.62	-37.24	2	9	-1	129	453.397	7	↓ MOL2 SDF SMILES Flexibase

49551605

Analogs

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Popular Name: (5S)-1-isopentyl-2,4,7-trioxo-N-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine- (5S)-1-isopentyl-2,4,7-trioxo-N-…

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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)	2.33	2.88	-20.12	3	9	0	126	454.405	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.78	4.73	-34.51	2	9	-1	129	453.397	7	↓ MOL2 SDF SMILES Flexibase

49551613

Analogs

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Popular Name: (5R)-1-isopentyl-2,4,7-trioxo-N-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-car (5R)-1-isopentyl-2,4,7-trioxo-N-…

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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)	1.71	3.35	-17.59	3	8	0	117	424.379	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.16	4.06	-33.59	2	8	-1	119	423.371	5	↓ MOL2 SDF SMILES Flexibase

49551615

Analogs

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Popular Name: (5S)-1-isopentyl-2,4,7-trioxo-N-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-car (5S)-1-isopentyl-2,4,7-trioxo-N-…

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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)	1.71	3.33	-17.83	3	8	0	117	424.379	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.16	5.17	-32.45	2	8	-1	119	423.371	5	↓ MOL2 SDF SMILES Flexibase

49551636

Analogs

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Popular Name: (5R)-1-(2-methoxyethyl)-2,4,7-trioxo-N-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrim (5R)-1-(2-methoxyethyl)-2,4,7-tr…

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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)	0.54	1.69	-17.1	3	9	0	126	426.351	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.99	2.41	-41.28	2	9	-1	129	425.343	6	↓ MOL2 SDF SMILES Flexibase

49551638

Analogs

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Popular Name: (5S)-1-(2-methoxyethyl)-2,4,7-trioxo-N-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrim (5S)-1-(2-methoxyethyl)-2,4,7-tr…

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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)	0.54	1.69	-15.47	3	9	0	126	426.351	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.99	3.57	-38.85	2	9	-1	129	425.343	6	↓ MOL2 SDF SMILES Flexibase

49551660

Analogs

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Popular Name: (5R)-N-(3-methylsulfanylphenyl)-2,4,7-trioxo-1-phenethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-ca (5R)-N-(3-methylsulfanylphenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	5.84	-19.9	3	8	0	117	450.52	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.37	6.57	-41.06	2	8	-1	119	449.512	6	↓ MOL2 SDF SMILES Flexibase

49551661

Analogs

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Popular Name: (5S)-N-(3-methylsulfanylphenyl)-2,4,7-trioxo-1-phenethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-ca (5S)-N-(3-methylsulfanylphenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	5.87	-19.62	3	8	0	117	450.52	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.37	7.57	-37.41	2	8	-1	119	449.512	6	↓ MOL2 SDF SMILES Flexibase

49551663

Analogs

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Popular Name: (5R)-N-(2-fluorophenyl)-1-(2-methoxyethyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-car (5R)-N-(2-fluorophenyl)-1-(2-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)	-0.19	0.58	-17.89	3	9	0	126	376.344	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.26	1.29	-42.13	2	9	-1	129	375.336	5	↓ MOL2 SDF SMILES Flexibase

49551665

Analogs

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Popular Name: (5S)-N-(2-fluorophenyl)-1-(2-methoxyethyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-car (5S)-N-(2-fluorophenyl)-1-(2-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)	-0.19	0.55	-17.35	3	9	0	126	376.344	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.26	2.39	-39.57	2	9	-1	129	375.336	5	↓ MOL2 SDF SMILES Flexibase

49551693

Analogs

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Popular Name: (5R)-1-isopentyl-N-(3-methoxyphenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxami (5R)-1-isopentyl-N-(3-methoxyphe…

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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	2.4	-22.06	3	9	0	126	400.435	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.84	3.11	-46.35	2	9	-1	129	399.427	6	↓ MOL2 SDF SMILES Flexibase

49551695

Analogs

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Popular Name: (5S)-1-isopentyl-N-(3-methoxyphenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxami (5S)-1-isopentyl-N-(3-methoxyphe…

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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	2.39	-22.06	3	9	0	126	400.435	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.84	4.26	-40.04	2	9	-1	129	399.427	6	↓ MOL2 SDF SMILES Flexibase

49551752

Analogs

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Popular Name: (5R)-N-(2-chloro-5-methoxy-phenyl)-1-isopentyl-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5 (5R)-N-(2-chloro-5-methoxy-pheny…

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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)	2.03	3.03	-19.13	3	9	0	126	434.88	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.48	3.73	-42.8	2	9	-1	129	433.872	6	↓ MOL2 SDF SMILES Flexibase

49551754

Analogs

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Popular Name: (5S)-N-(2-chloro-5-methoxy-phenyl)-1-isopentyl-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5 (5S)-N-(2-chloro-5-methoxy-pheny…

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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)	2.03	3.03	-19.18	3	9	0	126	434.88	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.48	4.88	-38.25	2	9	-1	129	433.872	6	↓ MOL2 SDF SMILES Flexibase

49551810

Analogs

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Popular Name: (5R)-1-benzyl-N-(2-methoxyphenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide (5R)-1-benzyl-N-(2-methoxyphenyl…

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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)	1.31	3.66	-19.53	3	9	0	126	420.425	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.76	4.38	-42.9	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	0.93	-68.22	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase

49551812

Analogs

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Popular Name: (5S)-1-benzyl-N-(2-methoxyphenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide (5S)-1-benzyl-N-(2-methoxyphenyl…

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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)	1.31	3.68	-19.58	3	9	0	126	420.425	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.76	5.4	-38.9	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	0.95	-67.31	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase

49551843

Analogs

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Popular Name: (5R)-N-(2-fluorophenyl)-1-isopentyl-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamid (5R)-N-(2-fluorophenyl)-1-isopen…

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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)	1.48	3.23	-17.33	3	8	0	117	388.399	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.93	3.94	-39.49	2	8	-1	119	387.391	5	↓ MOL2 SDF SMILES Flexibase

49551845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-(2-fluorophenyl)-1-isopentyl-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamid (5S)-N-(2-fluorophenyl)-1-isopen…

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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)	1.48	3.2	-17.4	3	8	0	117	388.399	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.93	5.05	-36.91	2	8	-1	119	387.391	5	↓ MOL2 SDF SMILES Flexibase

49551866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-benzyl-N-(2-fluorophenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide (5R)-1-benzyl-N-(2-fluorophenyl)…

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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)	1.42	4.38	-18.53	3	8	0	117	408.389	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.87	5.11	-40.07	2	8	-1	119	407.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	1.65	-65.32	2	8	-1	120	407.381	4	↓ MOL2 SDF SMILES Flexibase

49551869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-benzyl-N-(2-fluorophenyl)-2,4,7-trioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide (5S)-1-benzyl-N-(2-fluorophenyl)…

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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)	1.42	4.36	-18.5	3	8	0	117	408.389	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.87	6.21	-37.56	2	8	-1	119	407.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	1.63	-66.09	2	8	-1	120	407.381	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 265503
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 = 265503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=265503&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": "265503"        

    });
</script>

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