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)	2.80	7.05	-18.91	1	7	0	79	476.552	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.29	-36.84	2	7	1	80	477.56	5	↓ MOL2 SDF SMILES Flexibase

11996168

Analogs

11996169

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Popular Name: 2-oxo-N-[[(2S)-7-(4-pyridyl)-2,3-dihydrobenzofuran-2-yl]methyl]-5,6,7,8-tetrahydro-1H-quinoline-3-ca 2-oxo-N-[[(2S)-7-(4-pyridyl)-2,3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	-3.15	-16.62	2	6	0	84	401.466	4	↓ MOL2 SDF SMILES Flexibase

11996169

Analogs

11996168

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Popular Name: 2-oxo-N-[[(2R)-7-(4-pyridyl)-2,3-dihydrobenzofuran-2-yl]methyl]-5,6,7,8-tetrahydro-1H-quinoline-3-ca 2-oxo-N-[[(2R)-7-(4-pyridyl)-2,3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	-3.16	-16.77	2	6	0	84	401.466	4	↓ MOL2 SDF SMILES Flexibase

12030147

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)	3.85	-1.08	-23.38	3	9	0	127	489.528	8	↓ MOL2 SDF SMILES Flexibase

12035907

Analogs

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Popular Name: 3-[(4aR,8aR)-6-(2-thienylmethyl)2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-5,6,7,8-te 3-[(4aR,8aR)-6-(2-thienylmethyl)…

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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)	2.89	-2.23	-42.66	2	5	1	58	412.579	3	↓ MOL2 SDF SMILES Flexibase

12217896

Analogs

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Popular Name: N-cyclopentyl-N-[[4-methoxy-3-(2-thienylmethoxy)phenyl]methyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline N-cyclopentyl-N-[[4-methoxy-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)	4.61	-1.9	-14.49	1	6	0	72	492.641	8	↓ MOL2 SDF SMILES Flexibase

13127768

Analogs

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Popular Name: (3E)-3-[hydroxy-(3-morpholinopropylamino)methylene]-5,6,7,8-tetrahydro-1H-quinoline-2,4-dione (3E)-3-[hydroxy-(3-morpholinopro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.76	2.12	-56.96	2	7	-1	97	334.396	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	4.4	-68.96	3	7	0	99	335.404	5	↓ MOL2 SDF SMILES Flexibase

58521983

Analogs

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Popular Name: (5R)-5-[[(5R)-5-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]amino]-2-oxo-5,6,7,8-tetrahyd (5R)-5-[[(5R)-5-tert-butyl-4,5,6…

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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)	2.60	5.87	-22.4	4	6	0	105	427.57	4	↓ MOL2 SDF SMILES Flexibase

58521985

Analogs

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Popular Name: (5R)-5-[[(5S)-5-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]amino]-2-oxo-5,6,7,8-tetrahyd (5R)-5-[[(5S)-5-tert-butyl-4,5,6…

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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)	2.60	5.87	-22.48	4	6	0	105	427.57	4	↓ MOL2 SDF SMILES Flexibase

58521987

Analogs

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Popular Name: (5S)-5-[[(5R)-5-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]amino]-2-oxo-5,6,7,8-tetrahyd (5S)-5-[[(5R)-5-tert-butyl-4,5,6…

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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)	2.60	5.86	-22.19	4	6	0	105	427.57	4	↓ MOL2 SDF SMILES Flexibase

58521990

Analogs

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Popular Name: (5S)-5-[[(5S)-5-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]amino]-2-oxo-5,6,7,8-tetrahyd (5S)-5-[[(5S)-5-tert-butyl-4,5,6…

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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)	2.60	5.87	-22.1	4	6	0	105	427.57	4	↓ MOL2 SDF SMILES Flexibase

58521995

Analogs

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Popular Name: (5R)-5-[3-(4-methoxyphenyl)propanoylamino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5R)-5-[3-(4-methoxyphenyl)propa…

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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)	0.64	3	-21.51	4	7	0	114	369.421	6	↓ MOL2 SDF SMILES Flexibase

58521997

Analogs

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Popular Name: (5S)-5-[3-(4-methoxyphenyl)propanoylamino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5S)-5-[3-(4-methoxyphenyl)propa…

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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)	0.64	3	-21.65	4	7	0	114	369.421	6	↓ MOL2 SDF SMILES Flexibase

58521999

Analogs

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Popular Name: (5R)-5-[(2-bromobenzoyl)amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5R)-5-[(2-bromobenzoyl)amino]-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)	0.73	2.85	-23.75	4	6	0	105	390.237	3	↓ MOL2 SDF SMILES Flexibase

58522000

Analogs

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Popular Name: (5S)-5-[(2-bromobenzoyl)amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5S)-5-[(2-bromobenzoyl)amino]-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)	0.73	2.85	-23.55	4	6	0	105	390.237	3	↓ MOL2 SDF SMILES Flexibase

58522002

Analogs

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Popular Name: (5R)-5-[(2-chlorobenzoyl)amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5R)-5-[(2-chlorobenzoyl)amino]-…

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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)	0.60	2.73	-24.44	4	6	0	105	345.786	3	↓ MOL2 SDF SMILES Flexibase

58522004

Analogs

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Popular Name: (5S)-5-[(2-chlorobenzoyl)amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5S)-5-[(2-chlorobenzoyl)amino]-…

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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)	0.60	2.73	-24.22	4	6	0	105	345.786	3	↓ MOL2 SDF SMILES Flexibase

58522006

Analogs

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Popular Name: (5R)-5-[(4-chlorobenzoyl)amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5R)-5-[(4-chlorobenzoyl)amino]-…

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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)	0.65	2.75	-21.78	4	6	0	105	345.786	3	↓ MOL2 SDF SMILES Flexibase

58522008

Analogs

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Popular Name: (5S)-5-[(4-chlorobenzoyl)amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5S)-5-[(4-chlorobenzoyl)amino]-…

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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)	0.65	2.75	-21.56	4	6	0	105	345.786	3	↓ MOL2 SDF SMILES Flexibase

58522011

Analogs

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Popular Name: (5R)-5-[(4-methoxybenzoyl)amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5R)-5-[(4-methoxybenzoyl)amino]…

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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)	0.03	1.53	-22.98	4	7	0	114	341.367	4	↓ MOL2 SDF SMILES Flexibase

58522012

Analogs

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Popular Name: (5S)-5-[(4-methoxybenzoyl)amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5S)-5-[(4-methoxybenzoyl)amino]…

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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)	0.03	1.53	-22.74	4	7	0	114	341.367	4	↓ MOL2 SDF SMILES Flexibase

58522014

Analogs

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Popular Name: (5R)-5-benzamido-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5R)-5-benzamido-2-oxo-5,6,7,8-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)	-0.03	2.23	-23	4	6	0	105	311.341	3	↓ MOL2 SDF SMILES Flexibase

58522017

Analogs

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Popular Name: (5S)-5-benzamido-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5S)-5-benzamido-2-oxo-5,6,7,8-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)	-0.03	2.23	-22.68	4	6	0	105	311.341	3	↓ MOL2 SDF SMILES Flexibase

58522019

Analogs

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Popular Name: (5S)-5-(cyclohexanecarbonylamino)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5S)-5-(cyclohexanecarbonylamino…

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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)	0.55	2.48	-20.81	4	6	0	105	317.389	3	↓ MOL2 SDF SMILES Flexibase

58522021

Analogs

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Popular Name: (5R)-5-(cyclohexanecarbonylamino)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5R)-5-(cyclohexanecarbonylamino…

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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)	0.55	2.48	-20.41	4	6	0	105	317.389	3	↓ MOL2 SDF SMILES Flexibase

58522026

Analogs

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Popular Name: (5R)-2-oxo-5-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5R)-2-oxo-5-[(2-phenoxyacetyl)a…

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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)	-0.06	2.7	-26.4	4	7	0	114	341.367	5	↓ MOL2 SDF SMILES Flexibase

58522029

Analogs

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Popular Name: (5S)-2-oxo-5-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5S)-2-oxo-5-[(2-phenoxyacetyl)a…

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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)	-0.06	2.7	-26.04	4	7	0	114	341.367	5	↓ MOL2 SDF SMILES Flexibase

58522038

Analogs

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Popular Name: (5R)-2-oxo-5-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5R)-2-oxo-5-(thiophene-2-carbon…

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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)	-0.13	1.18	-22.32	4	6	0	105	317.37	3	↓ MOL2 SDF SMILES Flexibase

58522040

Analogs

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Popular Name: (5S)-2-oxo-5-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5S)-2-oxo-5-(thiophene-2-carbon…

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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)	-0.13	1.18	-22.14	4	6	0	105	317.37	3	↓ MOL2 SDF SMILES Flexibase

58522053

Analogs

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Popular Name: (5S)-5-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxami (5S)-5-[[2-[(1S)-cyclopent-2-en-…

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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)	-0.18	2.44	-20.46	4	6	0	105	315.373	4	↓ MOL2 SDF SMILES Flexibase

58522055

Analogs

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Popular Name: (5R)-5-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxami (5R)-5-[[2-[(1S)-cyclopent-2-en-…

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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)	-0.18	2.44	-20.27	4	6	0	105	315.373	4	↓ MOL2 SDF SMILES Flexibase

58522057

Analogs

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Popular Name: (5S)-5-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxami (5S)-5-[[2-[(1R)-cyclopent-2-en-…

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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)	-0.18	2.44	-19.9	4	6	0	105	315.373	4	↓ MOL2 SDF SMILES Flexibase

58522059

Analogs

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Popular Name: (5R)-5-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxami (5R)-5-[[2-[(1R)-cyclopent-2-en-…

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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)	-0.18	2.44	-20.76	4	6	0	105	315.373	4	↓ MOL2 SDF SMILES Flexibase

58522060

Analogs

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Popular Name: (5R)-2-oxo-5-[[2-(p-tolyl)acetyl]amino]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5R)-2-oxo-5-[[2-(p-tolyl)acetyl…

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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)	0.51	3.57	-22.32	4	6	0	105	339.395	4	↓ MOL2 SDF SMILES Flexibase

58522061

Analogs

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Popular Name: (5S)-2-oxo-5-[[2-(p-tolyl)acetyl]amino]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5S)-2-oxo-5-[[2-(p-tolyl)acetyl…

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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)	0.51	3.57	-22	4	6	0	105	339.395	4	↓ MOL2 SDF SMILES Flexibase

58522063

Analogs

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Popular Name: (5R)-5-[3-(2-furyl)propanoylamino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5R)-5-[3-(2-furyl)propanoylamin…

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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)	-0.41	1.81	-21.05	4	7	0	118	329.356	5	↓ MOL2 SDF SMILES Flexibase

58522065

Analogs

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Popular Name: (5S)-5-[3-(2-furyl)propanoylamino]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (5S)-5-[3-(2-furyl)propanoylamin…

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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)	-0.41	1.81	-21.82	4	7	0	118	329.356	5	↓ MOL2 SDF SMILES Flexibase

1788581

Analogs

17124245
19898672

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(decylcarbamoyl)-2-keto-5,6,7,8-tetrahydro-1H-quinolin-4-olate 3-(decylcarbamoyl)-2-keto-5,6,7,…

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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)	5.08	9.09	-56.31	2	5	-1	85	347.479	10	↓ MOL2 SDF SMILES Flexibase

4888670

Analogs

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Popular Name: N-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1-propyl-5,6,7,8-tetrahydroquinoline-3-carboxamide N-(4-ethoxyphenyl)-4-hydroxy-2-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)	3.69	9.13	-61.11	1	6	-1	83	369.441	6	↓ MOL2 SDF SMILES Flexibase

69082439

Analogs

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Popular Name: N'-(2-hydroxybenzoyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbohydrazide N'-(2-hydroxybenzoyl)-2-oxo-5,6,…

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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)	2.18	3.4	-19.04	4	7	0	111	327.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.41	-66.6	3	7	-1	114	326.332	3	↓ MOL2 SDF SMILES Flexibase

69152128

Analogs

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Popular Name: N'-(3-hydroxynaphthalene-2-carbonyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbohydrazide N'-(3-hydroxynaphthalene-2-carbo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.34	5.7	-18.96	4	7	0	111	377.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	6.7	-69.73	3	7	-1	114	376.392	3	↓ MOL2 SDF SMILES Flexibase

69154648

Analogs

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Popular Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide N-[[(2R)-1-ethylpyrrolidin-2-yl]…

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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)	1.70	6.73	-31.37	3	5	1	66	304.414	4	↓ MOL2 SDF SMILES Flexibase

69154649

Analogs

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Popular Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide N-[[(2S)-1-ethylpyrrolidin-2-yl]…

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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)	1.70	6.75	-32	3	5	1	66	304.414	4	↓ MOL2 SDF SMILES Flexibase

69212440

Analogs

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Popular Name: N'-(5-chloro-2-hydroxy-benzoyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbohydrazide N'-(5-chloro-2-hydroxy-benzoyl)-…

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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)	2.84	3.92	-16.99	4	7	0	111	361.785	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4.92	-59.8	3	7	-1	114	360.777	3	↓ MOL2 SDF SMILES Flexibase

69487552

Analogs

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Popular Name: (5R)-5-[(E)-(3-chlorobenzothiophen-2-yl)methyleneamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (5R)-5-[(E)-(3-chlorobenzothioph…

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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)	4.58	8.08	-12.25	1	3	0	45	342.851	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.58	9.05	-43.47	2	3	1	47	343.859	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.58	8.35	-43	2	3	1	47	343.859	2	↓ MOL2 SDF SMILES Flexibase

69487557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[(E)-(3-chlorobenzothiophen-2-yl)methyleneamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (5S)-5-[(E)-(3-chlorobenzothioph…

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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)	4.58	8.08	-12.23	1	3	0	45	342.851	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.58	9.05	-43.5	2	3	1	47	343.859	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.58	8.05	-42.1	2	3	1	47	343.859	2	↓ MOL2 SDF SMILES Flexibase

69517907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[[5-(dimethylamino)-3-isopropyl-1-methyl-pyrazol-4-yl]methylamino]-5,6,7,8-tetrahydro-1H-quin (5R)-5-[[5-(dimethylamino)-3-iso…

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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)	1.47	6.66	-34.89	3	6	1	67	344.483	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	6.56	-12.64	2	6	0	66	343.475	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	7.78	-55.78	3	6	1	71	344.483	5	↓ MOL2 SDF SMILES Flexibase

69517908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[[5-(dimethylamino)-3-isopropyl-1-methyl-pyrazol-4-yl]methylamino]-5,6,7,8-tetrahydro-1H-quin (5S)-5-[[5-(dimethylamino)-3-iso…

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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)	1.47	6.47	-37.67	3	6	1	67	344.483	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	6.36	-11.99	2	6	0	66	343.475	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	7.79	-55.59	3	6	1	71	344.483	5	↓ MOL2 SDF SMILES Flexibase

69524228

Analogs

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Popular Name: N-[(2S)-2-anilino-3-methyl-butyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide N-[(2S)-2-anilino-3-methyl-butyl…

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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	7.65	-11.75	3	5	0	74	353.466	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1998
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 = 1998 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1998&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": "1998"        

    });
</script>

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