ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	620	0.41	Binding ≤ 10μM
TNKS1-1-E	Tankyrase-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
TNKS2-1-E	Tankyrase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.56	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	7.59	-10.42	1	3	0	46	312.316	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	6.7	-39.29	0	3	-1	49	311.308	2	↓ MOL2 SDF SMILES Flexibase

43206370

Analogs

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Popular Name: MK-4827 MK-4827

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Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.50	Binding ≤ 10μM
PARP2-2-E	Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
PARP3-1-E	Poly [ADP-ribose] Polymerase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.34	Binding ≤ 10μM
PARP4-1-E	Poly [ADP-ribose] Polymerase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	330	0.38	Binding ≤ 10μM
TNKS1-1-E	Tankyrase-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	570	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)	2.02	6.15	-60.48	4	5	1	78	321.404	3	↓ MOL2 SDF SMILES Flexibase

49087983

Analogs

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Popular Name: MK-4827 MK-4827

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Vendors

Tractus
- TRA0004662

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.51	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)	2.02	6.15	-60.47	4	5	1	78	321.404	3	↓ MOL2 SDF SMILES Flexibase

53297239

Analogs

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Vendors

American Custom Chemicals Corp.
- CHM0292857
Chembo Pharma
- KB-71415

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	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)	3.02	9.75	-58.72	4	8	1	94	390.471	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	7.54	-14.72	3	8	0	93	389.463	5	↓ MOL2 SDF SMILES Flexibase

28467935

Analogs

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Vendors

Chembo Pharma
- KB-73525

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.33	Binding ≤ 10μM
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	800	0.28	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)	2.66	4	-18.17	2	7	0	92	439.537	6	↓ MOL2 SDF SMILES Flexibase

3821234

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.41	Binding ≤ 10μM
PARP3-1-E	Poly [ADP-ribose] Polymerase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	70	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)	2.01	-1.95	-50.61	3	6	1	82	381.431	3	↓ MOL2 SDF SMILES Flexibase

60264

Analogs

3480858
6344793
16771394

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Popular Name: DNC009388 DNC009388

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Vendors

And 16 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	224	0.42	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)	4.19	-0.06	-10.08	1	3	0	41	306.39	4	↓ MOL2 SDF SMILES Flexibase

21148053

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS001806085

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.76	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)	1.79	5.09	-11.09	1	4	0	51	217.272	0	↓ MOL2 SDF SMILES Flexibase

13858421

Analogs

32222915

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Vendors

Chemstep
- 10511

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	299	0.65	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)	0.50	3.48	-14.13	1	4	0	47	187.202	0	↓ MOL2 SDF SMILES Flexibase

290573

Analogs

3353743
3663230

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Popular Name:

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Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	753	0.43	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)	2.27	-1.03	-10.26	1	4	0	54	281.34	3	↓ MOL2 SDF SMILES Flexibase

13831221

Analogs

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Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	200	0.78	Binding ≤ 10μM
PARP3-1-E	Poly [ADP-ribose] Polymerase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.66	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)	0.47	3.42	-10.18	1	3	0	46	182.248	0	↓ MOL2 SDF SMILES Flexibase

34648312

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.43	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)	1.74	6.23	-69.53	3	6	1	83	367.404	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	2.91	-64.09	1	6	-1	81	365.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	4.94	-25.5	2	6	0	78	366.396	3	↓ MOL2 SDF SMILES Flexibase

40974134

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9720	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)	3.07	8.65	-11.26	1	4	0	51	279.343	1	↓ MOL2 SDF SMILES Flexibase

21663187

Analogs

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Popular Name: dimethylBLAHone dimethylBLAHone

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Vendors

AKOS (make-on-demand)
- AKOS002146072

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	30	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)	1.03	4.6	-11.87	1	4	0	51	203.245	0	↓ MOL2 SDF SMILES Flexibase

40430143

Analogs

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Popular Name: Olaparib Olaparib

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Vendors

And 20 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.36	Binding ≤ 10μM
PARP2-2-E	Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.39	Binding ≤ 10μM
TNKS1-1-E	Tankyrase-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	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)	2.52	9.1	-26.89	1	7	0	86	434.471	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.06	-66.41	0	7	-1	89	433.463	4	↓ MOL2 SDF SMILES Flexibase

3819893

Analogs

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Popular Name: AG14361 AG14361

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.48	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)	2.42	7.89	-53.46	2	5	1	51	321.404	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	8.32	-91.18	3	5	2	53	322.412	3	↓ MOL2 SDF SMILES Flexibase

17654909

Analogs

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Vendors

Sigma Aldrich (Building Blocks)
- E8405|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-1-E	Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	45	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)	-1.08	-1.05	-30.12	6	15	0	201	537.537	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.08	1.16	-114.08	8	15	2	204	539.553	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.08	-3.25	-108.48	8	15	2	204	539.553	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = PARP1-1-E
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 'PARP1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=PARP1-1-E&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": "PARP1-1-E",        
        "target.type": "B10"        

    });
</script>