ZINC 12

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ZINC Item

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66122870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4R)-4-(2-bromophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3S,4R)-4-(2-bromophenyl)-7,7…

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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)	4.68	12.5	-15.94	1	5	0	72	468.347	3	↓ MOL2 SDF SMILES Flexibase

66122872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4S)-4-(2-bromophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3S,4S)-4-(2-bromophenyl)-7,7…

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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)	4.68	11.6	-15.33	1	5	0	72	468.347	3	↓ MOL2 SDF SMILES Flexibase

66122873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4R)-4-(2-bromophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3R,4R)-4-(2-bromophenyl)-7,7…

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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)	4.68	11.59	-16.06	1	5	0	72	468.347	3	↓ MOL2 SDF SMILES Flexibase

66122875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4S)-4-(2-bromophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3R,4S)-4-(2-bromophenyl)-7,7…

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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)	4.68	12.58	-17.03	1	5	0	72	468.347	3	↓ MOL2 SDF SMILES Flexibase

66123094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4S)-7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydrochromen-3-yl]benzamid N-[(3S,4S)-7,7-dimethyl-2,5-diox…

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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)	4.03	10.41	-20.06	1	8	0	100	479.529	6	↓ MOL2 SDF SMILES Flexibase

66123096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4R)-7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydrochromen-3-yl]benzamid N-[(3S,4R)-7,7-dimethyl-2,5-diox…

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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)	4.03	10.25	-19.19	1	8	0	100	479.529	6	↓ MOL2 SDF SMILES Flexibase

66123097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4S)-7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydrochromen-3-yl]benzamid N-[(3R,4S)-7,7-dimethyl-2,5-diox…

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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)	4.03	10.23	-20.73	1	8	0	100	479.529	6	↓ MOL2 SDF SMILES Flexibase

66123099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4R)-7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydrochromen-3-yl]benzamid N-[(3R,4R)-7,7-dimethyl-2,5-diox…

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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)	4.03	10.62	-21.21	1	8	0	100	479.529	6	↓ MOL2 SDF SMILES Flexibase

66123570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4R)-4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3S,4R)-4-(2-chlorophenyl)-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)	4.55	12.42	-16.09	1	5	0	72	423.896	3	↓ MOL2 SDF SMILES Flexibase

66123571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4S)-4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3S,4S)-4-(2-chlorophenyl)-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)	4.55	11.52	-15.5	1	5	0	72	423.896	3	↓ MOL2 SDF SMILES Flexibase

66123573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4R)-4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3R,4R)-4-(2-chlorophenyl)-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)	4.55	11.51	-16.32	1	5	0	72	423.896	3	↓ MOL2 SDF SMILES Flexibase

66123575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4S)-4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3R,4S)-4-(2-chlorophenyl)-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)	4.55	12.49	-17.11	1	5	0	72	423.896	3	↓ MOL2 SDF SMILES Flexibase

66124359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4S)-4-(2-furyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3S,4S)-4-(2-furyl)-7,7-dimet…

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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)	3.18	10.05	-15.24	1	6	0	86	379.412	3	↓ MOL2 SDF SMILES Flexibase

66124361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4R)-4-(2-furyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3S,4R)-4-(2-furyl)-7,7-dimet…

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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)	3.18	9.47	-17.21	1	6	0	86	379.412	3	↓ MOL2 SDF SMILES Flexibase

66124363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4S)-4-(2-furyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3R,4S)-4-(2-furyl)-7,7-dimet…

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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)	3.18	9.48	-18.36	1	6	0	86	379.412	3	↓ MOL2 SDF SMILES Flexibase

66124364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4R)-4-(2-furyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3R,4R)-4-(2-furyl)-7,7-dimet…

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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)	3.18	10.07	-15.49	1	6	0	86	379.412	3	↓ MOL2 SDF SMILES Flexibase

66124367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4R)-4-(4-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide N-[(3R,4R)-4-(4-fluorophenyl)-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)	3.91	11.15	-16.7	1	5	0	72	379.387	3	↓ MOL2 SDF SMILES Flexibase

66124369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4R)-4-(4-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide N-[(3S,4R)-4-(4-fluorophenyl)-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)	3.91	10.2	-16.89	1	5	0	72	379.387	3	↓ MOL2 SDF SMILES Flexibase

66124371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4S)-4-(4-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide N-[(3R,4S)-4-(4-fluorophenyl)-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)	3.91	10.2	-16.57	1	5	0	72	379.387	3	↓ MOL2 SDF SMILES Flexibase

66124373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4S)-4-(4-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide N-[(3S,4S)-4-(4-fluorophenyl)-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)	3.91	11.16	-16.92	1	5	0	72	379.387	3	↓ MOL2 SDF SMILES Flexibase

66124374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide N-[(3R,4R)-4-(4-chlorophenyl)-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)	4.42	11.6	-15.96	1	5	0	72	395.842	3	↓ MOL2 SDF SMILES Flexibase

66124376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4R)-4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide N-[(3S,4R)-4-(4-chlorophenyl)-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)	4.42	10.65	-16.44	1	5	0	72	395.842	3	↓ MOL2 SDF SMILES Flexibase

66124378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4S)-4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide N-[(3R,4S)-4-(4-chlorophenyl)-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)	4.42	10.65	-16.11	1	5	0	72	395.842	3	↓ MOL2 SDF SMILES Flexibase

66124379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4S)-4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide N-[(3S,4S)-4-(4-chlorophenyl)-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)	4.42	11.61	-16.25	1	5	0	72	395.842	3	↓ MOL2 SDF SMILES Flexibase

66124563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4S)-7,7-dimethyl-2,5-dioxo-4-(2-thienyl)-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3S,4S)-7,7-dimethyl-2,5-diox…

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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)	3.82	10.97	-13.97	1	5	0	72	395.48	3	↓ MOL2 SDF SMILES Flexibase

66124564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4R)-7,7-dimethyl-2,5-dioxo-4-(2-thienyl)-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3S,4R)-7,7-dimethyl-2,5-diox…

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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)	3.82	10.39	-15.98	1	5	0	72	395.48	3	↓ MOL2 SDF SMILES Flexibase

66124566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4S)-7,7-dimethyl-2,5-dioxo-4-(2-thienyl)-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3R,4S)-7,7-dimethyl-2,5-diox…

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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)	3.82	10.39	-17.01	1	5	0	72	395.48	3	↓ MOL2 SDF SMILES Flexibase

66124567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4R)-7,7-dimethyl-2,5-dioxo-4-(2-thienyl)-3,4,6,8-tetrahydrochromen-3-yl]benzamide N-[(3R,4R)-7,7-dimethyl-2,5-diox…

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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)	3.82	10.98	-14.21	1	5	0	72	395.48	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 471320
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 = 471320 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=471320&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": "471320"        

    });
</script>

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