ZINC 12

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2087640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,10S)-2,10-diphenyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quinone (3aS,10S)-2,10-diphenyl-3a,4,9,1…

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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)	4.71	-0.37	-10.67	1	5	0	56	393.446	2	↓ MOL2 SDF SMILES Flexibase

2087643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,10R)-2,10-diphenyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quinone (3aS,10R)-2,10-diphenyl-3a,4,9,1…

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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)	4.71	0.06	-9.79	1	5	0	56	393.446	2	↓ MOL2 SDF SMILES Flexibase

2087645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,10S)-2,10-diphenyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quinone (3aR,10S)-2,10-diphenyl-3a,4,9,1…

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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)	4.71	0.05	-9.74	1	5	0	56	393.446	2	↓ MOL2 SDF SMILES Flexibase

2087646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,10R)-2,10-diphenyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quinone (3aR,10R)-2,10-diphenyl-3a,4,9,1…

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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)	4.71	-0.39	-10.7	1	5	0	56	393.446	2	↓ MOL2 SDF SMILES Flexibase

2087731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,10S)-10-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quino (3aS,10S)-10-(2,5-dimethoxypheny…

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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)	4.75	11.36	-11.49	1	7	0	75	453.498	4	↓ MOL2 SDF SMILES Flexibase

2087733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,10R)-10-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quino (3aS,10R)-10-(2,5-dimethoxypheny…

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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)	4.75	11.71	-12.06	1	7	0	75	453.498	4	↓ MOL2 SDF SMILES Flexibase

2087735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,10S)-10-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quino (3aR,10S)-10-(2,5-dimethoxypheny…

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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)	4.75	0.88	-12.05	1	7	0	74	453.498	4	↓ MOL2 SDF SMILES Flexibase

2087737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,10R)-10-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quino (3aR,10R)-10-(2,5-dimethoxypheny…

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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)	4.75	11.66	-11.37	1	7	0	75	453.498	4	↓ MOL2 SDF SMILES Flexibase

2087807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-10,10-dimethyl-2-veratryl-4,9-dihydro-3aH-imidazo[1,5-b]$b-carboline-1,3-quinone (3aS)-10,10-dimethyl-2-veratryl-…

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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)	3.29	0.23	-12.33	1	7	0	74	419.481	4	↓ MOL2 SDF SMILES Flexibase

2090426

Analogs

12652468
12652472
22204932
22204935
22204938

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,10R)-2-propyl-10-(3,4,5-trimethoxyphenyl)-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-qu (3aR,10R)-2-propyl-10-(3,4,5-tri…

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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)	3.52	9.6	-14.65	1	8	0	84	449.507	6	↓ MOL2 SDF SMILES Flexibase

2090427

Analogs

12652468
12652472
22204932
22204935
22204938

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,10S)-2-propyl-10-(3,4,5-trimethoxyphenyl)-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-qu (3aR,10S)-2-propyl-10-(3,4,5-tri…

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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)	3.52	9.93	-13.19	1	8	0	84	449.507	6	↓ MOL2 SDF SMILES Flexibase

2090987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-2-(2,4-dimethoxyphenyl)-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quinone (3aR)-2-(2,4-dimethoxyphenyl)-3a…

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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	-0.51	-14.53	1	7	0	74	377.4	3	↓ MOL2 SDF SMILES Flexibase

2092063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3aS,10S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-diketo-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-ca 4-[(3aS,10S)-2-(2,3-dihydro-1,4-…

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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)	4.39	-0.13	-16.09	1	9	0	101	509.518	4	↓ MOL2 SDF SMILES Flexibase

2092064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3aS,10R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-diketo-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-ca 4-[(3aS,10R)-2-(2,3-dihydro-1,4-…

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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)	4.39	0.31	-15.89	1	9	0	101	509.518	4	↓ MOL2 SDF SMILES Flexibase

2093565

Analogs

4012444
4012445

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,10S)-10-p-cumenyl-2-phenethyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quinone (3aR,10S)-10-p-cumenyl-2-pheneth…

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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)	6.33	0.77	-8.91	1	5	0	56	463.581	5	↓ MOL2 SDF SMILES Flexibase

2093568

Analogs

4012444
4012445

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,10R)-10-p-cumenyl-2-phenethyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quinone (3aR,10R)-10-p-cumenyl-2-pheneth…

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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)	6.33	0.34	-9.81	1	5	0	56	463.581	5	↓ MOL2 SDF SMILES Flexibase

2093780

Analogs

9034076
9034077

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3aR,10R)-2-(2,5-dimethoxyphenyl)-1,3-diketo-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carbolin-10-yl] 4-[(3aR,10R)-2-(2,5-dimethoxyphe…

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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)	4.92	11.56	-18.63	1	9	0	101	511.534	6	↓ MOL2 SDF SMILES Flexibase

2093782

Analogs

9034076
9034077

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3aR,10S)-2-(2,5-dimethoxyphenyl)-1,3-diketo-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carbolin-10-yl] 4-[(3aR,10S)-2-(2,5-dimethoxyphe…

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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)	4.92	11.94	-18.11	1	9	0	101	511.534	6	↓ MOL2 SDF SMILES Flexibase

2094751

Analogs

2148922
2149945

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,10S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-p-cumenyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-car (3aS,10S)-2-(2,3-dihydro-1,4-ben…

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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)	5.73	13.15	-12.57	1	7	0	75	493.563	3	↓ MOL2 SDF SMILES Flexibase

2094754

Analogs

2148922
2149945

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,10R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-p-cumenyl-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-car (3aS,10R)-2-(2,3-dihydro-1,4-ben…

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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)	5.73	-0.02	-11.94	1	7	0	74	493.563	3	↓ MOL2 SDF SMILES Flexibase

66165898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dichlorophenyl)-ethyl-BLAHdione (3,4-dichlorophenyl)-ethyl-BLAHd…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	8750	0.25	Binding ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	4780	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A_HUMAN	O76074	Phosphodiesterase 5A, Human	8750	0.25	Binding ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	4780	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)	4.67	10.61	-8.96	1	5	0	56	414.292	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 231241
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 = 231241 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=231241&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": "231241"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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