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)	3.81	10.04	-47.55	4	7	1	86	375.254	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.67	-9.62	3	7	0	82	374.246	3	↓ MOL2 SDF SMILES Flexibase

53312400

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	1400	0.33	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)	2.96	10.13	-51.27	4	10	1	132	341.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	8.76	-12.21	3	10	0	128	340.347	4	↓ MOL2 SDF SMILES Flexibase

53312752

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	2550	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	2550	0.30	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)	3.39	7.44	-12.14	3	8	0	93	353.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	9.75	-40.95	4	8	1	94	354.438	5	↓ MOL2 SDF SMILES Flexibase

53312825

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	1330	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	1330	0.30	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)	3.02	6.07	-13.03	3	9	0	102	369.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	8.36	-40.96	4	9	1	104	370.437	6	↓ MOL2 SDF SMILES Flexibase

53312830

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	260	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	260	0.32	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	260	0.32	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)	1.66	1.73	-18.56	5	11	0	153	418.483	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	4.04	-46.56	6	11	1	155	419.491	6	↓ MOL2 SDF SMILES Flexibase

53312833

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	340	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	340	0.31	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	340	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)	1.63	1.73	-18.09	5	11	0	153	418.483	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.04	-50.93	6	11	1	155	419.491	6	↓ MOL2 SDF SMILES Flexibase

53312836

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	1220	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	1220	0.30	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)	1.78	3.58	-18.23	5	10	0	136	382.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.87	-44.65	6	10	1	137	383.436	6	↓ MOL2 SDF SMILES Flexibase

53313077

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	780	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	780	0.31	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	780	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)	2.92	7.48	-14.04	3	11	0	139	384.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	9.79	-44.32	4	11	1	140	385.408	6	↓ MOL2 SDF SMILES Flexibase

53313112

Analogs

3976308

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	1180	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	1180	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)	3.68	9.93	-47.63	4	7	1	86	330.803	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	8.57	-9.72	3	7	0	82	329.795	3	↓ MOL2 SDF SMILES Flexibase

53313533

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	2200	0.32	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)	1.82	6.22	-51.43	6	9	1	129	339.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	4.83	-15.32	5	9	0	125	338.375	4	↓ MOL2 SDF SMILES Flexibase

53313536

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	1050	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	1050	0.32	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)	2.22	8.35	-51.82	5	9	1	115	353.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	6.97	-16.27	4	9	0	111	352.402	4	↓ MOL2 SDF SMILES Flexibase

53314709

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	2430	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	2430	0.33	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)	3.06	8.7	-48.14	4	8	1	96	326.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	7.34	-11.38	3	8	0	91	325.376	4	↓ MOL2 SDF SMILES Flexibase

53314784

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	1210	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	1210	0.35	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)	3.03	8.71	-50.41	4	8	1	96	326.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	7.35	-11.76	3	8	0	91	325.376	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39907
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 = 39907 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=39907&filter.purchasability=annotated

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<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": "39907"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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