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)	3.15	7.37	-23.51	2	8	0	107	489.553	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.79	-67.02	1	8	-1	109	488.545	8	↓ MOL2 SDF SMILES Flexibase

20995032

Analogs

20995028

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	2	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)	3.15	7.46	-22.85	2	8	0	107	489.553	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7	-62.49	1	8	-1	109	488.545	8	↓ MOL2 SDF SMILES Flexibase

17820585

Analogs

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And 16 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	1	0.39	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)	5.45	12.67	-52.86	2	6	1	78	482.01	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.91	9.81	-15.9	1	6	0	76	481.002	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	11.65	-27.88	1	6	0	76	481.002	7	↓ MOL2 SDF SMILES Flexibase

2155587

Analogs

4162653
5953717
16934371
16934374
16934377

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	240	0.33	Binding ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	340	0.32	Functional ≤ 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)	4.34	-1.37	-52.32	1	7	-1	103	397.432	5	↓ MOL2 SDF SMILES Flexibase

15010023

Analogs

5793773

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	24	0.38	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)	5.62	10.69	-9.27	0	5	0	47	395.528	6	↓ MOL2 SDF SMILES Flexibase

3659223

Analogs

8816253

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	18	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)	2.65	11	-63.88	2	9	-1	129	443.439	6	↓ MOL2 SDF SMILES Flexibase

49649487

Analogs

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	605	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

49649488

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	605	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

13660420

Analogs

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And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	30	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)	4.85	8.95	-53.08	0	7	-1	93	431.877	5	↓ MOL2 SDF SMILES Flexibase

4370978

Analogs

88758

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And 21 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-5-E	Serotonin 3a (5-HT3a) Receptor (cluster #5 Of 5), Eukaryotic	Eukaryotes	2	0.81	Binding ≤ 10μM
5HT3B-2-E	Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2	0.81	Binding ≤ 10μM
5HT3C-2-E	Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.81	Binding ≤ 10μM
5HT3D-2-E	Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.81	Binding ≤ 10μM
5HT3E-2-E	Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.81	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	34	0.70	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)	1.61	6.42	-40	7	5	1	100	247.109	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	6.55	-5.63	6	5	0	98	246.101	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	6.44	-5.23	6	5	0	98	246.101	4	↓ MOL2 SDF SMILES Flexibase

13455558

Analogs

33716799
33716800
35024228
3927570

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITA2B-1-E	Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic	Eukaryotes	133	0.28	Binding ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	133	0.28	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	750	0.25	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)	-5.49	-4.93	-158.92	13	17	0	308	490.474	17	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-5.51	-4.89	-158.92	13	17	0	311	490.474	16	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.49	-5.36	-129.57	12	17	-1	307	489.466	17	↓ MOL2 SDF SMILES Flexibase

3952216

Analogs

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Popular Name: Cilengitide Cilengitide

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Vendors

MedChem Express
- HY-16141

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITA5-2-E	Fibronectin Receptor Alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	14	0.26	Binding ≤ 10μM
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.29	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.29	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	19	0.26	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)	-1.75	-11.08	-77.02	9	15	0	240	588.666	10	↓ MOL2 SDF SMILES Flexibase

38989354

Analogs

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Vendors

Sigma Aldrich (Building Blocks)
- G1269|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITA2B-1-E	Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.16	Binding ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.16	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	210	0.19	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)	-5.75	-2.85	-194.48	17	22	1	385	716.774	24	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.77	-3.21	-154.73	16	22	0	386	715.766	23	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.75	-3.25	-155.07	16	22	0	384	715.766	24	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z104292-1-O
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z104292-1-O' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z104292-1-O&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "Z104292-1-O",        
        "target.type": "B10"        

    });
</script>