ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

39892613

Analogs

5017013

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[5-[(4-ethylphenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5S)-3-[5-[(4-ethylphenyl)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)	5.16	13.37	-11.61	1	4	0	57	393.537	5	↓ MOL2 SDF SMILES Flexibase

39892614

Analogs

5017013

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[5-[(4-ethylphenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5R)-3-[5-[(4-ethylphenyl)methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.16	13.37	-11.5	1	4	0	57	393.537	5	↓ MOL2 SDF SMILES Flexibase

39892617

Analogs

5017013

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-imino-3-[5-[(4-isopropylphenyl)methyl]thiazol-2-yl]-5-phenyl-thiazolidin-4-one (5S)-2-imino-3-[5-[(4-isopropylp…

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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)	5.76	13.86	-11.48	1	4	0	57	407.564	5	↓ MOL2 SDF SMILES Flexibase

39892618

Analogs

5017013

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-imino-3-[5-[(4-isopropylphenyl)methyl]thiazol-2-yl]-5-phenyl-thiazolidin-4-one (5R)-2-imino-3-[5-[(4-isopropylp…

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Activity (Go SEA)

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)	5.76	13.86	-11.42	1	4	0	57	407.564	5	↓ MOL2 SDF SMILES Flexibase

39892619

Analogs

5017019

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[5-[(3-chlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5R)-3-[5-[(3-chlorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.90	12.44	-12.03	1	4	0	57	399.928	4	↓ MOL2 SDF SMILES Flexibase

39892620

Analogs

5017019

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[5-[(3-chlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5S)-3-[5-[(3-chlorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.90	12.44	-12.14	1	4	0	57	399.928	4	↓ MOL2 SDF SMILES Flexibase

39892621

Analogs

5017021

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[5-[(4-chlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5R)-3-[5-[(4-chlorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.93	12.45	-12.22	1	4	0	57	399.928	4	↓ MOL2 SDF SMILES Flexibase

39892622

Analogs

5017021

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[5-[(4-chlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5S)-3-[5-[(4-chlorophenyl)methy…

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Activity (Go SEA)

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)	4.93	12.45	-12.34	1	4	0	57	399.928	4	↓ MOL2 SDF SMILES Flexibase

39892625

Analogs

6812542

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-imino-5-phenyl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]thiazolidin-4-one (5R)-2-imino-5-phenyl-3-[5-[[3-(…

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Activity (Go SEA)

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)	5.12	12.95	-12.89	1	4	0	57	433.48	5	↓ MOL2 SDF SMILES Flexibase

39892626

Analogs

6812542

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-imino-5-phenyl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]thiazolidin-4-one (5S)-2-imino-5-phenyl-3-[5-[[3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.12	12.95	-13.01	1	4	0	57	433.48	5	↓ MOL2 SDF SMILES Flexibase

39892629

Analogs

5017019

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[5-[(4-fluorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5R)-3-[5-[(4-fluorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.41	12	-12.9	1	4	0	57	383.473	4	↓ MOL2 SDF SMILES Flexibase

39892630

Analogs

5017019

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[5-[(4-fluorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5S)-3-[5-[(4-fluorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.41	12	-12.99	1	4	0	57	383.473	4	↓ MOL2 SDF SMILES Flexibase

39892633

Analogs

5017019

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[5-[(2-fluorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5R)-3-[5-[(2-fluorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	11.97	-12.47	1	4	0	57	383.473	4	↓ MOL2 SDF SMILES Flexibase

39892634

Analogs

5017019

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[5-[(2-fluorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5S)-3-[5-[(2-fluorophenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	11.97	-12.57	1	4	0	57	383.473	4	↓ MOL2 SDF SMILES Flexibase

39892637

Analogs

5017024

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-o (5R)-3-[5-[[2-chloro-5-(trifluor…

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Activity (Go SEA)

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	13.15	-11.74	1	4	0	57	467.925	5	↓ MOL2 SDF SMILES Flexibase

39892638

Analogs

5017024

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-o (5S)-3-[5-[[2-chloro-5-(trifluor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	13.15	-11.83	1	4	0	57	467.925	5	↓ MOL2 SDF SMILES Flexibase

39892642

Analogs

5017019

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-imino-3-[5-[(3-nitrophenyl)methyl]thiazol-2-yl]-5-phenyl-thiazolidin-4-one (5R)-2-imino-3-[5-[(3-nitropheny…

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Activity (Go SEA)

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)	4.18	12.64	-16.95	1	7	0	103	410.48	5	↓ MOL2 SDF SMILES Flexibase

39892643

Analogs

5017019

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-imino-3-[5-[(3-nitrophenyl)methyl]thiazol-2-yl]-5-phenyl-thiazolidin-4-one (5S)-2-imino-3-[5-[(3-nitropheny…

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Activity (Go SEA)

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)	4.18	12.64	-16.99	1	7	0	103	410.48	5	↓ MOL2 SDF SMILES Flexibase

39892644

Analogs

5017028

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[5-[(2,3-dichlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5R)-3-[5-[(2,3-dichlorophenyl)m…

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Activity (Go SEA)

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)	5.51	12.77	-13.01	1	4	0	57	434.373	4	↓ MOL2 SDF SMILES Flexibase

39892645

Analogs

5017028

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[5-[(2,3-dichlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5S)-3-[5-[(2,3-dichlorophenyl)m…

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Activity (Go SEA)

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)	5.51	12.77	-13	1	4	0	57	434.373	4	↓ MOL2 SDF SMILES Flexibase

39892646

Analogs

5017024

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[5-[(2,4-dichlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5R)-3-[5-[(2,4-dichlorophenyl)m…

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Activity (Go SEA)

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)	5.53	12.82	-11.92	1	4	0	57	434.373	4	↓ MOL2 SDF SMILES Flexibase

39892647

Analogs

5017024

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[5-[(2,4-dichlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5S)-3-[5-[(2,4-dichlorophenyl)m…

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Activity (Go SEA)

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)	5.53	12.82	-11.99	1	4	0	57	434.373	4	↓ MOL2 SDF SMILES Flexibase

39892651

Analogs

5017028

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[5-[(2,5-dichlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5R)-3-[5-[(2,5-dichlorophenyl)m…

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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)	5.53	12.82	-11.34	1	4	0	57	434.373	4	↓ MOL2 SDF SMILES Flexibase

39892652

Analogs

5017028

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[5-[(2,5-dichlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5S)-3-[5-[(2,5-dichlorophenyl)m…

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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)	5.53	12.82	-11.4	1	4	0	57	434.373	4	↓ MOL2 SDF SMILES Flexibase

39892653

Analogs

5017019

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[5-[(3,4-dichlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5R)-3-[5-[(3,4-dichlorophenyl)m…

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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)	5.53	12.9	-12.99	1	4	0	57	434.373	4	↓ MOL2 SDF SMILES Flexibase

39892654

Analogs

5017019

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[5-[(3,4-dichlorophenyl)methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-one (5S)-3-[5-[(3,4-dichlorophenyl)m…

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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)	5.53	12.9	-13	1	4	0	57	434.373	4	↓ MOL2 SDF SMILES Flexibase

39892655

Analogs

11689760
11689759
6812543

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-o (5R)-3-[5-[[4-chloro-3-(trifluor…

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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	13.34	-14.08	1	4	0	57	467.925	5	↓ MOL2 SDF SMILES Flexibase

39892656

Analogs

11689760
11689759
6812543

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-2-imino-5-phenyl-thiazolidin-4-o (5S)-3-[5-[[4-chloro-3-(trifluor…

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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	13.34	-14.16	1	4	0	57	467.925	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2687
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 = 2687 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2687&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": "2687"        

    });
</script>

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