ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

7449920

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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)	3.15	-1.75	-19.13	2	5	0	67	354.45	8	↓ MOL2 SDF SMILES Flexibase

32472605

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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)	4.84	8.71	-21.74	2	4	0	58	338.451	7	↓ MOL2 SDF SMILES Flexibase

32472609

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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)	4.84	8.71	-21.74	2	4	0	58	338.451	7	↓ MOL2 SDF SMILES Flexibase

32473053

Analogs

7963118
7963119

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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)	3.68	8.27	-22.14	2	4	0	58	338.451	7	↓ MOL2 SDF SMILES Flexibase

36332083

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATG-1-E	Cathepsin G (cluster #1 Of 2), Eukaryotic	Eukaryotes	6600	0.19	Binding ≤ 10μM
CEL2A-2-E	Elastase 2A (cluster #2 Of 2), Eukaryotic	Eukaryotes	2700	0.20	Binding ≤ 10μM
CTRB-1-E	Beta-chymotrypsin (cluster #1 Of 1), Eukaryotic	Eukaryotes	8600	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CTRB_BOVIN	P00767	Beta-chymotrypsin, Bovin	8600	0.18	Binding ≤ 10μM
CATG_HUMAN	P08311	Cathepsin G, Human	6600	0.19	Binding ≤ 10μM
CEL2A_PIG	P08419	Elastase 2A, Pig	2700	0.20	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)	7.46	16.82	-18.84	2	7	0	108	533.713	17	↓ MOL2 SDF SMILES Flexibase

36332085

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATG-1-E	Cathepsin G (cluster #1 Of 2), Eukaryotic	Eukaryotes	6600	0.19	Binding ≤ 10μM
CEL2A-2-E	Elastase 2A (cluster #2 Of 2), Eukaryotic	Eukaryotes	2700	0.20	Binding ≤ 10μM
CTRB-1-E	Beta-chymotrypsin (cluster #1 Of 1), Eukaryotic	Eukaryotes	8600	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CTRB_BOVIN	P00767	Beta-chymotrypsin, Bovin	8600	0.18	Binding ≤ 10μM
CATG_HUMAN	P08311	Cathepsin G, Human	6600	0.19	Binding ≤ 10μM
CEL2A_PIG	P08419	Elastase 2A, Pig	2700	0.20	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)	7.46	16.86	-21.9	2	7	0	108	533.713	17	↓ MOL2 SDF SMILES Flexibase

22682241

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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	8.06	-67.06	3	5	1	63	392.882	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	5.71	-20.62	2	5	0	61	391.874	8	↓ MOL2 SDF SMILES Flexibase

22682243

Analogs

32245942

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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	8.44	-69.35	3	5	1	63	392.882	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	5.95	-22.17	2	5	0	61	391.874	8	↓ MOL2 SDF SMILES Flexibase

22684168

Analogs

36692791
36692792
16599014
16599015

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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)	3.44	9.78	-55.18	3	5	1	63	382.528	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	7.68	-20.98	2	5	0	61	381.52	9	↓ MOL2 SDF SMILES Flexibase

22684171

Analogs

36692791
36692792
16599014
16599015

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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)	3.44	10.16	-60.72	3	5	1	63	382.528	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	7.96	-21.12	2	5	0	61	381.52	9	↓ MOL2 SDF SMILES Flexibase

22684660

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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)	4.59	10	-62.13	3	5	1	63	382.528	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	7.65	-19.65	2	5	0	61	381.52	9	↓ MOL2 SDF SMILES Flexibase

22684663

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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)	4.59	10.69	-62.7	3	5	1	63	382.528	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	8.44	-20.69	2	5	0	61	381.52	9	↓ MOL2 SDF SMILES Flexibase

22684665

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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)	4.59	10.26	-56.14	3	5	1	63	382.528	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	8.16	-21.07	2	5	0	61	381.52	9	↓ MOL2 SDF SMILES Flexibase

22684669

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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)	4.59	10.69	-59.41	3	5	1	63	382.528	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	8.44	-20.78	2	5	0	61	381.52	9	↓ MOL2 SDF SMILES Flexibase

12854608

Analogs

34969361
34969362

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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)	3.34	8.07	-25.44	2	6	0	77	418.921	11	↓ MOL2 SDF SMILES Flexibase

22700725

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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)	3.31	8.86	-59.34	3	6	1	72	412.554	11	↓ MOL2 SDF SMILES Flexibase

22700727

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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)	3.31	9.1	-58.1	3	6	1	72	412.554	11	↓ MOL2 SDF SMILES Flexibase

22701010

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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)	4.46	9.59	-60.08	3	6	1	72	412.554	11	↓ MOL2 SDF SMILES Flexibase

22701012

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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)	4.46	9.49	-57.57	3	6	1	72	412.554	11	↓ MOL2 SDF SMILES Flexibase

22701014

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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)	4.46	9.48	-58.7	3	6	1	72	412.554	11	↓ MOL2 SDF SMILES Flexibase

22701016

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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)	4.46	9.49	-59.79	3	6	1	72	412.554	11	↓ MOL2 SDF SMILES Flexibase

57997558

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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	6.24	-26.32	2	5	0	67	398.356	9	↓ MOL2 SDF SMILES Flexibase

57997571

Analogs

25439117
25439114

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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)	4.48	7.24	-22.55	2	5	0	67	376.403	9	↓ MOL2 SDF SMILES Flexibase

57997573

Analogs

25439117
25439114

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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)	4.48	7.24	-22.17	2	5	0	67	376.403	9	↓ MOL2 SDF SMILES Flexibase

14239490

Analogs

25439114
25439117
34943016

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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)	2.37	5.82	-21.31	2	5	0	67	326.396	8	↓ MOL2 SDF SMILES Flexibase

14244117

Analogs

14244118

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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)	1.96	4.63	-23.74	3	8	0	124	391.811	8	↓ MOL2 SDF SMILES Flexibase

14244118

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14244117

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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)	1.96	4.54	-23.79	3	8	0	124	391.811	8	↓ MOL2 SDF SMILES Flexibase

14246051

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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)	1.43	2.14	-28.55	4	7	0	118	389.477	8	↓ MOL2 SDF SMILES Flexibase

15940964

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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	9.07	-18.1	2	4	0	58	417.347	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5351
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 = 5351 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5351&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": "5351"        

    });
</script>

ZINC 12

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