ZINC 12

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)	0.66	8.69	-73.33	7	9	1	158	490.65	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	7.45	-86.95	6	9	0	153	489.642	10	↓ MOL2 SDF SMILES Flexibase

36107694

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	4	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	4.28	0.36	Binding ≤ 1μM
THRB_HUMAN	P00734	Thrombin, Human	4.28	0.36	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)	0.51	8.08	-72	7	9	1	158	497.041	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	6.8	-84.19	6	9	0	153	496.033	10	↓ MOL2 SDF SMILES Flexibase

36107695

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	9.88	0.34	Binding ≤ 1μM
THRB_HUMAN	P00734	Thrombin, Human	9.88	0.34	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)	-0.03	7.54	-53.5	7	9	0	158	476.623	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.03	6.29	-89.75	6	9	0	153	475.615	10	↓ MOL2 SDF SMILES Flexibase

36107703

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	2.7	0.37	Binding ≤ 1μM
THRB_HUMAN	P00734	Thrombin, Human	2.7	0.37	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)	-0.40	7.42	-75.9	7	9	1	158	462.596	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.40	6.15	-90.21	6	9	0	153	461.588	10	↓ MOL2 SDF SMILES Flexibase

36107705

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	2.15	0.37	Binding ≤ 1μM
THRB_HUMAN	P00734	Thrombin, Human	2.15	0.37	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)	0.20	7.52	-74.54	7	9	1	158	497.041	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.20	6.29	-88.37	6	9	0	153	496.033	10	↓ MOL2 SDF SMILES Flexibase

36107706

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	57	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	57.4	0.31	Binding ≤ 1μM
THRB_HUMAN	P00734	Thrombin, Human	57.4	0.31	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)	-0.80	5.17	-74.43	9	10	1	184	477.611	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.80	3.87	-88.88	8	10	0	179	476.603	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52059
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 = 52059 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52059&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": "52059"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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