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)	-0.38	6.97	-105.86	3	7	0	106	346.362	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.97	6.02	-77.42	4	7	1	109	347.37	3	↓ MOL2 SDF SMILES Flexibase

32071496

Analogs

34009802
34950407
34950409

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Popular Name: 7-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic 7-[(3R)-3-(aminomethyl)pyrrolidi…

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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)	-0.38	6.13	-100.68	3	7	0	106	346.362	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.97	5.18	-74.57	4	7	1	109	347.37	3	↓ MOL2 SDF SMILES Flexibase

21533297

Analogs

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Popular Name: 3-(2-methoxybenzoyl)-7-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridin-4-one 3-(2-methoxybenzoyl)-7-methyl-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)	4.80	15.12	-26.17	0	5	0	61	452.432	6	↓ MOL2 SDF SMILES Flexibase

21540644

Analogs

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Popular Name: 1-isobutyl-7-methyl-3-(p-tolylsulfonyl)-1,8-naphthyridin-4-one 1-isobutyl-7-methyl-3-(p-tolylsu…

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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)	3.28	9.65	-16.89	0	5	0	69	370.474	4	↓ MOL2 SDF SMILES Flexibase

12538012

Analogs

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Popular Name: 1-ethyl-3-[(2Z)-2-(2-isopropylphenyl)imino1,3-thiazinane-3-carbonyl]-7-methyl-1,8-naphthyridin-4-one 1-ethyl-3-[(2Z)-2-(2-isopropylph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	14.41	-19.47	0	6	0	68	448.592	4	↓ MOL2 SDF SMILES Flexibase

58331310

Analogs

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Popular Name: (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (4-oxo-6,7,8,9-tetrahydropyrimid…

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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	14.17	-37.93	1	8	1	97	451.528	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	13.75	-20.87	0	8	0	96	450.52	5	↓ MOL2 SDF SMILES Flexibase

58541745

Analogs

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Popular Name: 7-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyri 7-[(1S,5R)-6-(aminomethyl)-3-aza…

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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)	0.31	9.8	-98.1	3	7	0	106	358.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	7.79	-57.16	4	7	1	103	359.381	4	↓ MOL2 SDF SMILES Flexibase

58543132

Analogs

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Popular Name: 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine- 7-[(1S,4S)-2,5-diazabicyclo[2.2.…

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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)	-0.49	8.76	-96.43	3	8	0	115	396.378	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.49	7.49	-62.2	2	8	-1	111	395.37	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.49	6.74	-57.73	4	8	1	112	397.386	3	↓ MOL2 SDF SMILES Flexibase

58563948

Analogs

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Popular Name: 7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-fluoro-4-oxo-1-thiazol-2-y 7-[(4aS,7aS)-3,4,4a,5,7,7a-hexah…

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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)	-0.82	7.59	-58.67	1	9	-1	112	416.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.82	8.91	-96.11	2	9	0	117	417.422	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.82	6.87	-56.87	3	9	1	114	418.43	3	↓ MOL2 SDF SMILES Flexibase

14228537

Analogs

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Popular Name: N-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-1-ethyl-N-(2-furylmethyl)-7-methyl-4-oxo-1,8-naphthyrid N-(6-amino-1-butyl-2,4-dioxo-pyr…

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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)	1.46	10.76	-33.34	3	11	0	149	492.536	8	↓ MOL2 SDF SMILES Flexibase

2576664

Analogs

34348543
39290862
39294931

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Popular Name: 7-chloro-1-ethyl-6-fluoro-4-keto-1,8-naphthyridine-3-carboxylic-acid-ethyl-ester 7-chloro-1-ethyl-6-fluoro-4-keto…

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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)	1.53	3.26	-15.5	0	5	0	61	298.701	4	↓ MOL2 SDF SMILES Flexibase

2783958

Analogs

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Popular Name: 1-ethyl-4-keto-7-methyl-1,8-naphthyridine-3-carboxylic-acid-[2-keto-2-(4-sulfamoylanilino)ethyl]-est 1-ethyl-4-keto-7-methyl-1,8-naph…

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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	-4.2	-27.75	3	10	0	150	444.469	7	↓ MOL2 SDF SMILES Flexibase

14243924

Analogs

27857972
27857978
27989525
27997224
27997229

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Popular Name: 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-methylamino-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-na 1-(2,4-difluorophenyl)-6-fluoro-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	1000	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50472	Z50472	Toxoplasma Gondii	1000	0.27	Functional ≤ 10μM

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)	1.18	12.87	-92.02	2	7	0	95	430.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	10.87	-51.81	3	7	1	92	431.394	4	↓ MOL2 SDF SMILES Flexibase

14244014

Analogs

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Popular Name: 1-ethyl-7-methyl-3-(4-propylpiperazine-1-carbonyl)-1,8-naphthyridin-4-one 1-ethyl-7-methyl-3-(4-propylpipe…

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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)	0.98	7.8	-18.99	0	6	0	58	342.443	4	↓ MOL2 SDF SMILES Flexibase

14252859

Analogs

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Popular Name: [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl [3-(2,4-dimethoxyphenyl)-1,2,4-o…

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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)	2.82	9.69	-21.52	0	10	0	119	450.451	8	↓ MOL2 SDF SMILES Flexibase

66323237

Analogs

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Popular Name: Ethyl 4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-2-oxo-1,2-dihydr…

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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)	0.86	4.39	-48.39	1	6	-1	95	233.203	3	↓ MOL2 SDF SMILES Flexibase

66323238

Analogs

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Popular Name: Ethyl 4-hydroxy-1-isopropyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-1-isopropyl-2-ox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	8.01	-49.24	0	6	-1	84	275.284	4	↓ MOL2 SDF SMILES Flexibase

66323239

Analogs

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Popular Name: Ethyl 4-hydroxy-2-oxo-1-propyl-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-2-oxo-1-propyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.80	8.1	-51.02	0	6	-1	84	275.284	5	↓ MOL2 SDF SMILES Flexibase

66323240

Analogs

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Popular Name: Ethyl 1-allyl-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 1-allyl-4-hydroxy-2-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)	1.57	7.93	-49.63	0	6	-1	84	273.268	5	↓ MOL2 SDF SMILES Flexibase

66323241

Analogs

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Popular Name: Ethyl 4-hydroxy-1-isopentyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-1-isopentyl-2-ox…

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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)	2.58	9.41	-51.3	0	6	-1	84	303.338	6	↓ MOL2 SDF SMILES Flexibase

66323242

Analogs

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Popular Name: Ethyl 4-hydroxy-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-2-oxo-1-(prop-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)	1.08	7.9	-51.58	0	6	-1	84	271.252	4	↓ MOL2 SDF SMILES Flexibase

66323243

Analogs

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Popular Name: Ethyl 4-hydroxy-1-(2-methoxyethyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-1-(2-methoxyethy…

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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)	0.91	6.97	-54.14	0	7	-1	93	291.283	6	↓ MOL2 SDF SMILES Flexibase

66323252

Analogs

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Popular Name: Ethyl 4-hydroxy-1-isopropyl-7-methyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-1-isopropyl-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)	1.72	8.61	-49.15	0	6	-1	84	289.311	4	↓ MOL2 SDF SMILES Flexibase

66323253

Analogs

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Popular Name: Ethyl 4-hydroxy-7-methyl-2-oxo-1-phenyl-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-7-methyl-2-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)	2.25	10.31	-55.36	0	6	-1	84	323.328	4	↓ MOL2 SDF SMILES Flexibase

66323254

Analogs

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Popular Name: Ethyl 1-benzyl-4-hydroxy-7-methyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 1-benzyl-4-hydroxy-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)	2.57	11.08	-52.45	0	6	-1	84	337.355	5	↓ MOL2 SDF SMILES Flexibase

66323255

Analogs

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Popular Name: Ethyl 4-hydroxy-7-methyl-2-oxo-1-propyl-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-7-methyl-2-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)	1.86	8.71	-50.86	0	6	-1	84	289.311	5	↓ MOL2 SDF SMILES Flexibase

66323256

Analogs

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Popular Name: Ethyl 4-hydroxy-1-isopentyl-7-methyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-1-isopentyl-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)	2.63	10	-51.27	0	6	-1	84	317.365	6	↓ MOL2 SDF SMILES Flexibase

66323257

Analogs

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Popular Name: Ethyl 4-hydroxy-7-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-7-methyl-2-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)	1.14	8.49	-51.48	0	6	-1	84	285.279	4	↓ MOL2 SDF SMILES Flexibase

66323258

Analogs

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Popular Name: Ethyl 4-hydroxy-1-(2-methoxyethyl)-7-methyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate Ethyl 4-hydroxy-1-(2-methoxyethy…

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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	7.58	-53.99	0	7	-1	93	305.31	6	↓ MOL2 SDF SMILES Flexibase

64531771

Analogs

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Popular Name: 3-[(3S)-5-(benzofuran-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8 3-[(3S)-5-(benzofuran-2-yl)-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)	4.52	15.78	-24.59	0	8	0	90	506.562	5	↓ MOL2 SDF SMILES Flexibase

64531773

Analogs

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Popular Name: 3-[(3R)-5-(benzofuran-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8 3-[(3R)-5-(benzofuran-2-yl)-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)	4.52	15.79	-24.82	0	8	0	90	506.562	5	↓ MOL2 SDF SMILES Flexibase

64531913

Analogs

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Popular Name: 3-[(3S)-5-(benzofuran-2-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8- 3-[(3S)-5-(benzofuran-2-yl)-3-(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)	5.09	16.82	-22.17	0	7	0	81	510.981	4	↓ MOL2 SDF SMILES Flexibase

64531914

Analogs

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Popular Name: 3-[(3R)-5-(benzofuran-2-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8- 3-[(3R)-5-(benzofuran-2-yl)-3-(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)	5.09	16.89	-22.95	0	7	0	81	510.981	4	↓ MOL2 SDF SMILES Flexibase

64531928

Analogs

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Popular Name: 3-[(3S)-5-(benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8- 3-[(3S)-5-(benzofuran-2-yl)-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)	5.14	17	-22.7	0	7	0	81	510.981	4	↓ MOL2 SDF SMILES Flexibase

64531930

Analogs

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Popular Name: 3-[(3R)-5-(benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8- 3-[(3R)-5-(benzofuran-2-yl)-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)	5.14	17.01	-22.91	0	7	0	81	510.981	4	↓ MOL2 SDF SMILES Flexibase

64532028

Analogs

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Popular Name: 3-[(3S)-5-(benzofuran-2-yl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8 3-[(3S)-5-(benzofuran-2-yl)-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)	3.98	13.64	-23.95	1	8	0	101	492.535	4	↓ MOL2 SDF SMILES Flexibase

64532029

Analogs

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Popular Name: 3-[(3R)-5-(benzofuran-2-yl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8 3-[(3R)-5-(benzofuran-2-yl)-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)	3.98	13.65	-25.5	1	8	0	101	492.535	4	↓ MOL2 SDF SMILES Flexibase

64532177

Analogs

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Popular Name: 3-[(3S)-5-(benzofuran-2-yl)-3-(2-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-n 3-[(3S)-5-(benzofuran-2-yl)-3-(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)	4.37	16.83	-24.29	0	10	0	127	521.533	5	↓ MOL2 SDF SMILES Flexibase

64532180

Analogs

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Popular Name: 3-[(3R)-5-(benzofuran-2-yl)-3-(2-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-n 3-[(3R)-5-(benzofuran-2-yl)-3-(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)	4.37	16.87	-25.51	0	10	0	127	521.533	5	↓ MOL2 SDF SMILES Flexibase

64541865

Analogs

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Popular Name: 1-ethyl-N-isopropyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide 1-ethyl-N-isopropyl-7-methyl-4-o…

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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)	1.11	6.88	-10.85	1	5	0	64	273.336	3	↓ MOL2 SDF SMILES Flexibase

64549955

Analogs

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Popular Name: 1-cyclopropyl-6-fluoro-7-[(3S,4Z)-3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-4- 1-cyclopropyl-6-fluoro-7-[(3S,4Z…

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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	6.27	-63.43	3	11	-1	158	417.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	4.27	-15.56	4	11	0	156	418.385	5	↓ MOL2 SDF SMILES Flexibase

64549956

Analogs

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Popular Name: 1-cyclopropyl-6-fluoro-7-[(3R,4Z)-3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-4- 1-cyclopropyl-6-fluoro-7-[(3R,4Z…

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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	6.37	-62.14	3	11	-1	158	417.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	4.36	-14.53	4	11	0	156	418.385	5	↓ MOL2 SDF SMILES Flexibase

69702433

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)	2.12	11.39	-16.43	0	7	0	88	346.383	7	↓ MOL2 SDF SMILES Flexibase

69706424

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)	1.61	9.86	-17.52	0	7	0	87	327.34	5	↓ MOL2 SDF SMILES Flexibase

55576129

Analogs

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Popular Name: 1-ethyl-N-isobutyl-7-methyl-4-oxo-N-(3-phenylprop-2-ynyl)-1,8-naphthyridine-3-carboxamide 1-ethyl-N-isobutyl-7-methyl-4-ox…

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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	14.07	-14.73	0	5	0	55	401.51	5	↓ MOL2 SDF SMILES Flexibase

69771725

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)	1.18	10.69	-19.76	0	7	0	82	345.399	7	↓ MOL2 SDF SMILES Flexibase

69778531

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)	1.79	8.25	-11.79	1	7	0	90	345.399	6	↓ MOL2 SDF SMILES Flexibase

69778533

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)	1.79	8.24	-11.79	1	7	0	90	345.399	6	↓ MOL2 SDF SMILES Flexibase

69896770

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)	0.80	10.37	-21.72	0	6	0	85	299.33	6	↓ MOL2 SDF SMILES Flexibase

69949316

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)	3.42	13.41	-14.34	0	5	0	61	348.402	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12332
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 = 12332 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=12332&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": "12332"        

    });
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