ZINC 12

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2_HUMAN	Q9UNQ0	ATP-binding Cassette Sub-family G Member 2, Human	210	0.27	Binding ≤ 1μM
ABCG2_HUMAN	Q9UNQ0	ATP-binding Cassette Sub-family G Member 2, Human	210	0.27	Binding ≤ 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)	3.58	8.76	-13.86	2	8	0	101	469.582	8	↓ MOL2 SDF SMILES Flexibase

59415175

Analogs

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Popular Name: [(Z)-phenethylideneamino]-phenyl-BLAHdione [(Z)-phenethylideneamino]-phenyl…

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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)	4.11	12.78	-10.65	1	6	0	69	448.526	4	↓ MOL2 SDF SMILES Flexibase

2087346

Analogs

4029306
8317236

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Popular Name: (12aS)-6,6-dimethyl-2-(4-methylbenzyl)-3,7,12,12a-tetrahydropyrazino[1,2-b]$b-carboline-1,4-quinone (12aS)-6,6-dimethyl-2-(4-methylb…

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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)	3.54	-0.46	-9.71	1	5	0	56	387.483	2	↓ MOL2 SDF SMILES Flexibase

2087569

Analogs

16030994

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Popular Name: (12aS)-2-(3-hydroxypropyl)-6,6-dimethyl-3,7,12,12a-tetrahydropyrazino[1,2-b]$b-carboline-1,4-quinone (12aS)-2-(3-hydroxypropyl)-6,6-d…

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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	4.47	-11.6	2	6	0	77	341.411	3	↓ MOL2 SDF SMILES Flexibase

2087570

Analogs

4029347
4029351
4029668
4029669
6255753

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Popular Name: (12aS)-2-isoamyl-6,6-dimethyl-3,7,12,12a-tetrahydropyrazino[1,2-b]$b-carboline-1,4-quinone (12aS)-2-isoamyl-6,6-dimethyl-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)	3.35	9.09	-8.78	1	5	0	56	353.466	3	↓ MOL2 SDF SMILES Flexibase

2087801

Analogs

4029347
4029351
4029614
4029668
4029669

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Popular Name: (12aS)-2-[2-(1H-indol-3-yl)ethyl]-6,6-dimethyl-3,7,12,12a-tetrahydropyrazino[1,2-b]$b-carboline-1,4- (12aS)-2-[2-(1H-indol-3-yl)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)	3.65	10.87	-13.93	2	6	0	72	426.52	3	↓ MOL2 SDF SMILES Flexibase

2091522

Analogs

2159271
2159274
5860226
5860235
8381545

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Popular Name: (6S,12aS)-2-cyclohexyl-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-2-cyclohexyl-6-phenyl-…

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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)	4.38	-1.66	-8.32	1	5	0	56	413.521	2	↓ MOL2 SDF SMILES Flexibase

2091524

Analogs

2151678
2159271
2159274
5860226
5860235

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-cyclohexyl-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-2-cyclohexyl-6-phenyl-…

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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)	4.38	-0.83	-9.61	1	5	0	56	413.521	2	↓ MOL2 SDF SMILES Flexibase

2091537

Analogs

6310969
6310972
8739772
8739773
8914471

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Popular Name: (6R,12aS)-6-(3-nitrophenyl)-2-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-qui (6R,12aS)-6-(3-nitrophenyl)-2-ph…

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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)	4.21	-0.31	-13.93	1	8	0	102	480.524	5	↓ MOL2 SDF SMILES Flexibase

2091539

Analogs

6310969
6310972
8739772
8739773
8914471

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-6-(3-nitrophenyl)-2-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-qui (6S,12aS)-6-(3-nitrophenyl)-2-ph…

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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)	4.21	-0.55	-12.89	1	8	0	102	480.524	5	↓ MOL2 SDF SMILES Flexibase

2091604

Analogs

2146923
2146926
6310969
6310972
6420340

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Popular Name: (6R,12aS)-2-[(1R)-1-methylpropyl]-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbo (6R,12aS)-2-[(1R)-1-methylpropyl…

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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)	3.61	11.37	-12.31	1	8	0	102	432.48	4	↓ MOL2 SDF SMILES Flexibase

2091605

Analogs

2150684
2150685
6310969
6310972
8739772

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-[(1S)-1-methylpropyl]-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbo (6R,12aS)-2-[(1S)-1-methylpropyl…

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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)	3.61	11.37	-12.27	1	8	0	102	432.48	4	↓ MOL2 SDF SMILES Flexibase

2091606

Analogs

2146923
2146926
6310969
6310972
8739772

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-[(1R)-1-methylpropyl]-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbo (6S,12aS)-2-[(1R)-1-methylpropyl…

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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)	3.61	0.02	-11.15	1	8	0	102	432.48	4	↓ MOL2 SDF SMILES Flexibase

2091608

Analogs

2148935
2150031
2150684
2150685

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-[(1S)-1-methylpropyl]-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbo (6S,12aS)-2-[(1S)-1-methylpropyl…

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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)	3.61	0.02	-11.23	1	8	0	102	432.48	4	↓ MOL2 SDF SMILES Flexibase

2091642

Analogs

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Popular Name: 4-[(6R,12aS)-1,4-diketo-2-o-anisyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-6-yl]benzoic- 4-[(6R,12aS)-1,4-diketo-2-o-anis…

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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)	4.05	0.44	-12.16	1	8	0	91	509.562	6	↓ MOL2 SDF SMILES Flexibase

2091643

Analogs

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Popular Name: 4-[(6S,12aS)-1,4-diketo-2-o-anisyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-6-yl]benzoic- 4-[(6S,12aS)-1,4-diketo-2-o-anis…

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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)	4.05	0.81	-14.43	1	8	0	91	509.562	6	↓ MOL2 SDF SMILES Flexibase

2091645

Analogs

8743240
8743241

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Popular Name: (6R,12aS)-2-(3-butoxypropyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6R,12aS)-2-(3-butoxypropyl)-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)	4.10	-1.02	-14.44	1	9	0	111	490.56	9	↓ MOL2 SDF SMILES Flexibase

2091646

Analogs

8743240
8743241

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(3-butoxypropyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6S,12aS)-2-(3-butoxypropyl)-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)	4.10	-1.25	-13.16	1	9	0	111	490.56	9	↓ MOL2 SDF SMILES Flexibase

2091657

Analogs

2148465
4044806
4045494

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Popular Name: (12aS)-2-[(E)-(3-methylbenzylidene)amino]-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-q (12aS)-2-[(E)-(3-methylbenzylide…

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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)	2.55	-0.97	-13.75	1	6	0	68	372.428	2	↓ MOL2 SDF SMILES Flexibase

2091774

Analogs

6310440
6310444
15955219
15955220

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Popular Name: (6R,12aS)-2-butyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6R,12aS)-2-butyl-6-(4-methoxyph…

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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)	3.96	-0.31	-11.71	1	6	0	65	417.509	5	↓ MOL2 SDF SMILES Flexibase

2091776

Analogs

6310440
6310444
15955219
15955220

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-butyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6S,12aS)-2-butyl-6-(4-methoxyph…

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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)	3.96	-1.14	-10.62	1	6	0	65	417.509	5	↓ MOL2 SDF SMILES Flexibase

2091806

Analogs

2148899
2149773
6310438
6310442
6420325

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Popular Name: (6R,12aS)-2-[(1S)-1-methyl-3-phenyl-propyl]-6-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-c (6R,12aS)-2-[(1S)-1-methyl-3-phe…

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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)	5.85	16.47	-10.05	1	5	0	56	491.635	7	↓ MOL2 SDF SMILES Flexibase

2091808

Analogs

2148899
2149773
2150205
6310438
6310442

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-[(1R)-1-methyl-3-phenyl-propyl]-6-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-c (6R,12aS)-2-[(1R)-1-methyl-3-phe…

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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)	5.85	0.53	-10.19	1	5	0	56	491.635	7	↓ MOL2 SDF SMILES Flexibase

2091810

Analogs

2148899
2149773
6310438
6310442
6420325

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-[(1S)-1-methyl-3-phenyl-propyl]-6-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-c (6S,12aS)-2-[(1S)-1-methyl-3-phe…

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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)	5.85	-0.23	-9.3	1	5	0	56	491.635	7	↓ MOL2 SDF SMILES Flexibase

2091812

Analogs

2148899
2149773
2150205
6310438
6310442

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-[(1R)-1-methyl-3-phenyl-propyl]-6-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-c (6S,12aS)-2-[(1R)-1-methyl-3-phe…

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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)	5.85	-0.23	-9.3	1	5	0	56	491.635	7	↓ MOL2 SDF SMILES Flexibase

2091861

Analogs

3972424
15953593
15953594
594516

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(2-furfuryl)-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinon (6S,12aS)-2-(2-furfuryl)-6-p-cum…

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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)	4.64	0.12	-12.18	1	6	0	69	453.542	4	↓ MOL2 SDF SMILES Flexibase

2091862

Analogs

3972424
15953593
15953594
594516

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-(2-furfuryl)-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinon (6R,12aS)-2-(2-furfuryl)-6-p-cum…

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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)	4.64	0.95	-13.34	1	6	0	69	453.542	4	↓ MOL2 SDF SMILES Flexibase

2091961

Analogs

2150205
16031377
16031379
39225760
39225761

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Popular Name: (6S,12aS)-2-cyclopentyl-6-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-2-cyclopentyl-6-phenet…

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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)	4.60	-1.63	-8.37	1	5	0	56	427.548	4	↓ MOL2 SDF SMILES Flexibase

2091963

Analogs

2150205
16031377
16031379
39266458
39266459

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-cyclopentyl-6-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-2-cyclopentyl-6-phenet…

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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)	4.60	-0.87	-8.99	1	5	0	56	427.548	4	↓ MOL2 SDF SMILES Flexibase

2091988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-6-phenyl-2-[[(2R)-tetrahydrofuran-2-yl]methyl]-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b- (6S,12aS)-6-phenyl-2-[[(2R)-tetr…

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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	-2.25	-11.71	1	6	0	65	415.493	3	↓ MOL2 SDF SMILES Flexibase

2091989

Analogs

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Popular Name: (6R,12aS)-6-phenyl-2-[[(2R)-tetrahydrofuran-2-yl]methyl]-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b- (6R,12aS)-6-phenyl-2-[[(2R)-tetr…

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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	-1.67	-10.56	1	6	0	65	415.493	3	↓ MOL2 SDF SMILES Flexibase

2091991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-6-phenyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b- (6S,12aS)-6-phenyl-2-[[(2S)-tetr…

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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	-2.58	-9.52	1	6	0	65	415.493	3	↓ MOL2 SDF SMILES Flexibase

2091992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-6-phenyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b- (6R,12aS)-6-phenyl-2-[[(2S)-tetr…

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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	-1.77	-10.67	1	6	0	65	415.493	3	↓ MOL2 SDF SMILES Flexibase

2092004

Analogs

11692251

Draw Identity 99% 90% 80% 70%

Popular Name: (12aR)-2-[(E)-(4-bromobenzylidene)amino]-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-qu (12aR)-2-[(E)-(4-bromobenzyliden…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	-2.05	-14.06	1	6	0	68	437.297	2	↓ MOL2 SDF SMILES Flexibase

2092043

Analogs

2149135
2149138
2149498
2149501
11692249

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aR)-2-propyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1 (6R,12aR)-2-propyl-6-(3,4,5-trim…

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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)	2.98	9.09	-14.14	1	8	0	84	463.534	6	↓ MOL2 SDF SMILES Flexibase

2092044

Analogs

2149135
2149138
2149498
2149501
11692249

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aR)-2-propyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1 (6S,12aR)-2-propyl-6-(3,4,5-trim…

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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)	2.98	0.34	-14.66	1	8	0	84	463.534	6	↓ MOL2 SDF SMILES Flexibase

2092060

Analogs

6310967
6310970

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-6-p-cumenyl-2-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-6-p-cumenyl-2-phenethy…

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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)	5.79	-0.26	-9.75	1	5	0	56	477.608	5	↓ MOL2 SDF SMILES Flexibase

2092062

Analogs

6310967
6310970

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-6-p-cumenyl-2-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-6-p-cumenyl-2-phenethy…

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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)	5.79	15.43	-11.12	1	5	0	56	477.608	5	↓ MOL2 SDF SMILES Flexibase

2092065

Analogs

8681792
8681793
15954312
15954313

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-homoveratryl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1, (6S,12aS)-2-homoveratryl-6-(4-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)	3.98	11.44	-15.25	1	8	0	84	525.605	7	↓ MOL2 SDF SMILES Flexibase

2092066

Analogs

8681792
8681793
15954312
15954313

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-homoveratryl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1, (6R,12aS)-2-homoveratryl-6-(4-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)	3.98	0.12	-16.57	1	8	0	84	525.605	7	↓ MOL2 SDF SMILES Flexibase

2092089

Analogs

15955208
15955209

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(2-chlorobenzyl)-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6S,12aS)-2-(2-chlorobenzyl)-6-p…

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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)	4.50	-1.41	-8.09	1	5	0	56	455.945	3	↓ MOL2 SDF SMILES Flexibase

2092091

Analogs

15955208
15955209

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-(2-chlorobenzyl)-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6R,12aS)-2-(2-chlorobenzyl)-6-p…

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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)	4.50	-0.58	-9.36	1	5	0	56	455.945	3	↓ MOL2 SDF SMILES Flexibase

2092115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-[(2R)-2-hydroxy-2-phenyl-ethyl]-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carb (6S,12aS)-2-[(2R)-2-hydroxy-2-ph…

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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	-3.04	-10.54	2	6	0	76	451.526	4	↓ MOL2 SDF SMILES Flexibase

2092116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-[(2R)-2-hydroxy-2-phenyl-ethyl]-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carb (6R,12aS)-2-[(2R)-2-hydroxy-2-ph…

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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	-2.19	-11.75	2	6	0	76	451.526	4	↓ MOL2 SDF SMILES Flexibase

2092118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-[(2S)-2-hydroxy-2-phenyl-ethyl]-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carb (6S,12aS)-2-[(2S)-2-hydroxy-2-ph…

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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	-3.11	-10.23	2	6	0	76	451.526	4	↓ MOL2 SDF SMILES Flexibase

2092120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-[(2S)-2-hydroxy-2-phenyl-ethyl]-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carb (6R,12aS)-2-[(2S)-2-hydroxy-2-ph…

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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	10.44	-13.17	2	6	0	77	451.526	4	↓ MOL2 SDF SMILES Flexibase

2092127

Analogs

6306004
6306005

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-butyl-6-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-2-butyl-6-phenethyl-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)	4.63	-0.45	-10.06	1	5	0	56	415.537	6	↓ MOL2 SDF SMILES Flexibase

2092129

Analogs

2150205
6306004
6306005

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-butyl-6-phenethyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-2-butyl-6-phenethyl-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)	4.63	-1.22	-9.07	1	5	0	56	415.537	6	↓ MOL2 SDF SMILES Flexibase

2092130

Analogs

3989864

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-benzyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quin (6S,12aS)-2-benzyl-6-(4-methoxyp…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	-1.15	-11.86	1	6	0	66	451.526	4	↓ MOL2 SDF SMILES Flexibase

2092132

Analogs

3989864

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-benzyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quin (6R,12aS)-2-benzyl-6-(4-methoxyp…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	-0.94	-11.72	1	6	0	65	451.526	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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