ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36634552

Analogs

4106579

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-fluorophenyl)methylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(3-fluorophenyl)methylsulfany…

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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)	5.91	13.89	-13.35	1	4	0	51	415.493	4	↓ MOL2 SDF SMILES Flexibase

36634553

Analogs

4106581
4106593
17201067

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)methylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(4-fluorophenyl)methylsulfany…

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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)	5.94	13.89	-13.1	1	4	0	51	415.493	4	↓ MOL2 SDF SMILES Flexibase

36634554

Analogs

4106583

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(o-tolyl)-2-[(1S)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one 3-(o-tolyl)-2-[(1S)-1-phenylethy…

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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)	6.14	14.66	-12.22	1	4	0	51	411.53	4	↓ MOL2 SDF SMILES Flexibase

36634555

Analogs

4106583

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(o-tolyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one 3-(o-tolyl)-2-[(1R)-1-phenylethy…

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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)	6.14	14.67	-12.28	1	4	0	51	411.53	4	↓ MOL2 SDF SMILES Flexibase

36634556

Analogs

7393003
4106585

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(o-tolyl)-2-(o-tolylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one 3-(o-tolyl)-2-(o-tolylmethylsulf…

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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)	6.17	14.35	-12.55	1	4	0	51	411.53	4	↓ MOL2 SDF SMILES Flexibase

36634557

Analogs

7393003
4106587
7392995

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(m-tolylmethylsulfanyl)-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-(m-tolylmethylsulfanyl)-3-(o-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)	6.20	14.5	-12.62	1	4	0	51	411.53	4	↓ MOL2 SDF SMILES Flexibase

36634558

Analogs

7393003
4106587
7392995

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2,5-dimethylphenyl)methylsul…

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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)	6.60	15.03	-12.56	1	4	0	51	425.557	4	↓ MOL2 SDF SMILES Flexibase

36634559

Analogs

7393003
7392995
4106589

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(o-tolyl)-2-(p-tolylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one 3-(o-tolyl)-2-(p-tolylmethylsulf…

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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)	6.22	14.51	-12.63	1	4	0	51	411.53	4	↓ MOL2 SDF SMILES Flexibase

36634561

Analogs

17011014
17052120
7393003

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(o-tolyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one 3-(o-tolyl)-2-[[3-(trifluorometh…

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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)	6.65	14.84	-13.68	1	4	0	51	465.5	5	↓ MOL2 SDF SMILES Flexibase

36634562

Analogs

17052120
17011014
7393003

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(o-tolyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one 3-(o-tolyl)-2-[[4-(trifluorometh…

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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)	6.67	14.82	-13.29	1	4	0	51	465.5	5	↓ MOL2 SDF SMILES Flexibase

36634563

Analogs

4106590
8601037

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-fluorophenyl)methylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2-fluorophenyl)methylsulfany…

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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)	5.89	13.84	-14.09	1	4	0	51	415.493	4	↓ MOL2 SDF SMILES Flexibase

36634568

Analogs

7393003
17011008
7392995

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-bromophenyl)methylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(4-bromophenyl)methylsulfanyl…

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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)	6.58	14.44	-12.54	1	4	0	51	476.399	4	↓ MOL2 SDF SMILES Flexibase

36634569

Analogs

17192506
2720939

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)methylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(4-chlorophenyl)methylsulfany…

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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)	6.45	14.34	-12.63	1	4	0	51	431.948	4	↓ MOL2 SDF SMILES Flexibase

36634570

Analogs

4106590
17192517

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2-chloro-6-fluoro-phenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.52	14.27	-14.32	1	4	0	51	449.938	4	↓ MOL2 SDF SMILES Flexibase

36634571

Analogs

17192517
17177798

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chlorophenyl)methylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2-chlorophenyl)methylsulfany…

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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)	6.40	14.25	-13.38	1	4	0	51	431.948	4	↓ MOL2 SDF SMILES Flexibase

36634572

Analogs

17192506
2720939

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(3,4-dichlorophenyl)methylsul…

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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)	7.06	14.79	-13.12	1	4	0	51	466.393	4	↓ MOL2 SDF SMILES Flexibase

36634573

Analogs

2720939
17192506

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)methylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(3-chlorophenyl)methylsulfany…

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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)	6.43	14.33	-12.77	1	4	0	51	431.948	4	↓ MOL2 SDF SMILES Flexibase

36634574

Analogs

17192517
17192506

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2,4-dichlorophenyl)methylsul…

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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)	7.06	14.76	-12.67	1	4	0	51	466.393	4	↓ MOL2 SDF SMILES Flexibase

36634578

Analogs

7393024
10243883
5106258

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-fluorophenyl)-2-[(1S)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one 3-(2-fluorophenyl)-2-[(1S)-1-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	13.83	-14.63	1	4	0	51	415.493	4	↓ MOL2 SDF SMILES Flexibase

36634579

Analogs

7393024
10243883
5106258

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-fluorophenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one 3-(2-fluorophenyl)-2-[(1R)-1-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	13.84	-14.4	1	4	0	51	415.493	4	↓ MOL2 SDF SMILES Flexibase

36634580

Analogs

7393024
5106258
4106618

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-fluorophenyl)-2-(o-tolylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one 3-(2-fluorophenyl)-2-(o-tolylmet…

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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)	5.89	13.52	-14.78	1	4	0	51	415.493	4	↓ MOL2 SDF SMILES Flexibase

36634581

Analogs

7393024
5106258
4106619

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-fluorophenyl)-2-(m-tolylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one 3-(2-fluorophenyl)-2-(m-tolylmet…

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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)	5.91	13.66	-14.78	1	4	0	51	415.493	4	↓ MOL2 SDF SMILES Flexibase

36634582

Analogs

7393024
5106258
4106619

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(2-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2,5-dimethylphenyl)methylsul…

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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)	6.31	14.2	-14.64	1	4	0	51	429.52	4	↓ MOL2 SDF SMILES Flexibase

36634583

Analogs

7393024
5106258
4106581

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-fluorophenyl)-2-(p-tolylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one 3-(2-fluorophenyl)-2-(p-tolylmet…

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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)	5.94	13.67	-14.89	1	4	0	51	415.493	4	↓ MOL2 SDF SMILES Flexibase

36634585

Analogs

17011014
7393024

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one 3-(2-fluorophenyl)-2-[[3-(triflu…

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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)	6.36	14.01	-15.48	1	4	0	51	469.463	5	↓ MOL2 SDF SMILES Flexibase

36634586

Analogs

7393024
17052120

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one 3-(2-fluorophenyl)-2-[[4-(triflu…

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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)	6.38	13.99	-15.34	1	4	0	51	469.463	5	↓ MOL2 SDF SMILES Flexibase

36634593

Analogs

7393024

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(4-bromophenyl)methylsulfanyl…

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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)	6.30	13.62	-14.65	1	4	0	51	480.362	4	↓ MOL2 SDF SMILES Flexibase

36634594

Analogs

7393024
9416424

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(4-chlorophenyl)methylsulfany…

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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)	6.17	13.51	-14.68	1	4	0	51	435.911	4	↓ MOL2 SDF SMILES Flexibase

36634595

Analogs

7393024
4106590
9416424

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-(2-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2-chloro-6-fluoro-phenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.23	13.45	-16.78	1	4	0	51	453.901	4	↓ MOL2 SDF SMILES Flexibase

36634596

Analogs

7393024
17192517

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chlorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2-chlorophenyl)methylsulfany…

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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)	6.12	13.42	-16.17	1	4	0	51	435.911	4	↓ MOL2 SDF SMILES Flexibase

36634597

Analogs

7393024
9416424

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(3,4-dichlorophenyl)methylsul…

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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)	6.77	13.96	-15.01	1	4	0	51	470.356	4	↓ MOL2 SDF SMILES Flexibase

36634598

Analogs

7393024
9416424

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(3-chlorophenyl)methylsulfany…

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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)	6.14	13.5	-14.8	1	4	0	51	435.911	4	↓ MOL2 SDF SMILES Flexibase

36634599

Analogs

7393024
17192517

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2,4-dichlorophenyl)methylsul…

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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)	6.77	13.93	-14.5	1	4	0	51	470.356	4	↓ MOL2 SDF SMILES Flexibase

36634603

Analogs

5086888
10244284
10245258

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyphenyl)-2-[(1S)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one 3-(2-methoxyphenyl)-2-[(1S)-1-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)	5.75	13.13	-15.02	1	5	0	60	427.529	5	↓ MOL2 SDF SMILES Flexibase

36634604

Analogs

5086888
10244284
10245258

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one 3-(2-methoxyphenyl)-2-[(1R)-1-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)	5.75	13.14	-15	1	5	0	60	427.529	5	↓ MOL2 SDF SMILES Flexibase

36634605

Analogs

5086888
10244284
17123020

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2,5-dimethylphenyl)methylsul…

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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)	6.21	13.49	-15.27	1	5	0	60	441.556	5	↓ MOL2 SDF SMILES Flexibase

36634607

Analogs

10244284
5086888
17123020

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one 3-(2-methoxyphenyl)-2-[[3-(trifl…

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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)	6.25	13.31	-16.32	1	5	0	60	481.499	6	↓ MOL2 SDF SMILES Flexibase

36634608

Analogs

5086888
10244284

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one 3-(2-methoxyphenyl)-2-[[4-(trifl…

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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)	6.28	13.29	-15.72	1	5	0	60	481.499	6	↓ MOL2 SDF SMILES Flexibase

36634610

Analogs

16954931
5086888

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(4-bromophenyl)methylsulfanyl…

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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)	6.19	12.91	-15.05	1	5	0	60	492.398	5	↓ MOL2 SDF SMILES Flexibase

36634611

Analogs

5086888
10244284
10245258

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(4-chlorophenyl)methylsulfany…

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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)	6.06	12.81	-15.11	1	5	0	60	447.947	5	↓ MOL2 SDF SMILES Flexibase

36634612

Analogs

17315089
8673484

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2-chloro-6-fluoro-phenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.13	12.74	-17.25	1	5	0	60	465.937	5	↓ MOL2 SDF SMILES Flexibase

36634613

Analogs

5086888
10244284
10245258

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2-chlorophenyl)methylsulfany…

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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)	6.01	12.72	-16.32	1	5	0	60	447.947	5	↓ MOL2 SDF SMILES Flexibase

36634614

Analogs

5086888
10245258
10244284

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(3,4-dichlorophenyl)methylsul…

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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)	6.67	13.26	-15.66	1	5	0	60	482.392	5	↓ MOL2 SDF SMILES Flexibase

36634615

Analogs

5086888
10244284
10245258

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(3-chlorophenyl)methylsulfany…

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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)	6.04	12.8	-15.45	1	5	0	60	447.947	5	↓ MOL2 SDF SMILES Flexibase

36634616

Analogs

5086888
10244284

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(2,4-dichlorophenyl)methylsul…

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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)	6.67	13.23	-15.41	1	5	0	60	482.392	5	↓ MOL2 SDF SMILES Flexibase

36634627

Analogs

17177796
17135907

Draw Identity 99% 90% 80% 70%

Popular Name: 2-benzylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one 2-benzylsulfanyl-3-[4-(trifluoro…

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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)	6.13	12.66	-10.24	1	5	0	60	467.472	6	↓ MOL2 SDF SMILES Flexibase

36634628

Analogs

16954939
17177796

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one 2-[(3-fluorophenyl)methylsulfany…

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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)	6.27	12.73	-11.08	1	5	0	60	485.462	6	↓ MOL2 SDF SMILES Flexibase

36634629

Analogs

16954935
8673484

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one 2-[(4-fluorophenyl)methylsulfany…

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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)	6.30	12.73	-11.05	1	5	0	60	485.462	6	↓ MOL2 SDF SMILES Flexibase

36634630

Analogs

17177796
17135907

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-phenylethyl]sulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one 2-[(1S)-1-phenylethyl]sulfanyl-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)	6.49	13.5	-9.8	1	5	0	60	481.499	6	↓ MOL2 SDF SMILES Flexibase

36634631

Analogs

17177796
17135907

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-phenylethyl]sulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one 2-[(1R)-1-phenylethyl]sulfanyl-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)	6.49	13.51	-9.85	1	5	0	60	481.499	6	↓ MOL2 SDF SMILES Flexibase

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