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)	4.55	14.04	-57.75	1	9	0	122	536.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	13.64	-57.51	0	9	-1	121	535.367	4	↓ MOL2 SDF SMILES Flexibase

13488294

Analogs

4201359
4201360

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3840	0.45	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	3840	0.45	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)	-0.60	2.1	-60.58	2	5	-1	89	301.116	4	↓ MOL2 SDF SMILES Flexibase

8854

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
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	2300	0.39	Binding ≤ 10μM
ITB2-1-E	Integrin Beta-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	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)	5.38	9.55	-6.65	2	1	0	26	320.244	2	↓ MOL2 SDF SMILES Flexibase

602716

Analogs

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Popular Name: A-286982 A-286982

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Vendors

American Custom Chemicals Corp.
- API0010263
Chembo Pharma
- KB-270500

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.32	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.32	Binding ≤ 10μM
ITB2-1-E	Integrin Beta-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.32	Binding ≤ 10μM
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.32	Functional ≤ 10μM
ITAL-1-E	Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.32	Functional ≤ 10μM
ITB2-1-E	Integrin Beta-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	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)	4.11	1.61	-25.31	0	7	0	86	453.564	6	↓ MOL2 SDF SMILES Flexibase

16052171

Analogs

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Popular Name: BMS-587101 BMS-587101

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Vendors

KeyOrganics Bioactives
- HE-0001

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.26	Binding ≤ 10μM
ITAL-1-E	Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	21	0.29	Functional ≤ 10μM
ITB2-1-E	Integrin Beta-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	21	0.29	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other	Other	280	0.25	Functional ≤ 10μM
Z80885-1-O	BEND (Brain Endothelial Cells) (cluster #1 Of 1), Other	Other	150	0.26	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	21	0.29	Functional ≤ 10μM
Z81338-1-O	T-cells (cluster #1 Of 3), Other	Other	21	0.29	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)	4.97	11.58	-55.4	0	8	-1	108	554.435	5	↓ MOL2 SDF SMILES Flexibase

3369679

Analogs

3369682

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And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7460	0.40	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	7460	0.40	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)	0.46	-1.16	-56.54	1	4	-1	69	331.211	6	↓ MOL2 SDF SMILES Flexibase

3070330

Analogs

4201359
4201360
37993254
44611477
44611479

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6640	0.48	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	6640	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)	0.01	-1.23	-46.08	1	4	-1	69	271.09	3	↓ MOL2 SDF SMILES Flexibase

5280391

Analogs

5280396

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1720	0.34	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	1720	0.34	Binding ≤ 10μM
ITB2-1-E	Integrin Beta-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1720	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)	1.62	-1.45	-60.75	2	5	-1	85	386.225	5	↓ MOL2 SDF SMILES Flexibase

13488291

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1080	0.46	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	1080	0.46	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)	-0.11	1.41	-60.86	3	6	-1	112	314.115	5	↓ MOL2 SDF SMILES Flexibase

20016357

Analogs

40162547
40162548
40162639
40162640

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Vendors

UORSY BB Make-on-demand
- BBR-019559

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	130	0.46	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.46	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)	-0.31	5.2	-58.47	2	6	-1	98	310.692	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	5.72	-69.94	3	6	0	99	311.7	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.32	6.24	-69.56	2	6	-1	98	310.692	5	↓ MOL2 SDF SMILES Flexibase

9863967

Analogs

9863973

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7400	0.30	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	7400	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)	0.98	-0.11	-65.13	2	5	-1	85	325.319	5	↓ MOL2 SDF SMILES Flexibase

21798594

Analogs

37116653
37116654
21798590

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	170	0.50	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	170	0.50	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)	0.39	1.43	-63.22	3	6	-1	112	304.109	5	↓ MOL2 SDF SMILES Flexibase

26169414

Analogs

31685399

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Vendors

AKOS (make-on-demand)
- AKOS002434405

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8900	0.29	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	8900	0.29	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)	1.90	8.66	-61.09	2	5	-1	85	433.225	5	↓ MOL2 SDF SMILES Flexibase

26173942

Analogs

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Vendors

Otava (Virtual)
- 5439145

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	250	0.37	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	250	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)	1.61	7.97	-66.35	2	5	-1	85	359.764	5	↓ MOL2 SDF SMILES Flexibase

26166280

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS002434231

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8400	0.28	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	8400	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)	2.15	8.61	-58.9	2	5	-1	85	376.219	5	↓ MOL2 SDF SMILES Flexibase

4097803

Analogs

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Popular Name: cucurbitacin i cucurbitacin i

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Vendors

Sigma Aldrich (Building Blocks)
- C4493|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAL-2-E	Integrin Alpha-L (cluster #2 Of 2), Eukaryotic	Eukaryotes	950	0.23	Binding ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	0	0.00	Functional ≤ 10μM
Z80164-2-O	HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other	Other	0	0.00	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	3160	0.21	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)	2.69	3.89	-15.77	4	7	0	132	514.659	4	↓ MOL2 SDF SMILES Flexibase

19278080

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.51	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	110	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)	-0.12	1.05	-67.09	3	6	-1	112	287.654	5	↓ MOL2 SDF SMILES Flexibase

4097800

Analogs

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Popular Name: Cucurbitacin E Cucurbitacin E

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Vendors

MedChem Express
- HY-N0417

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAL-2-E	Integrin Alpha-L (cluster #2 Of 2), Eukaryotic	Eukaryotes	180	0.24	Binding ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	18	0.27	Functional ≤ 10μM
Z80164-2-O	HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other	Other	40	0.26	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	3200	0.19	Functional ≤ 10μM
Z81247-4-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other	Other	100	0.25	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)	3.39	7.71	-18.65	3	8	0	138	556.696	6	↓ MOL2 SDF SMILES Flexibase

33830395

Analogs

4097799

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Vendors

Apollo Scientific Bioactives
- BIDF1007

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAL-2-E	Integrin Alpha-L (cluster #2 Of 2), Eukaryotic	Eukaryotes	1360	0.22	Binding ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	9000	0.19	Functional ≤ 10μM
Z81247-4-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other	Other	700	0.23	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)	2.13	3.65	-13.5	4	7	0	132	516.675	4	↓ MOL2 SDF SMILES Flexibase

19278906

Analogs

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Vendors

UORSY BB Make-on-demand
- BBV-044747

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.45	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.45	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)	-0.83	4.82	-60.26	2	6	-1	98	294.237	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.83	5.33	-70.87	3	6	0	99	295.245	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.83	5.91	-71.25	2	6	-1	98	294.237	5	↓ MOL2 SDF SMILES Flexibase

19407717

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.49	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.49	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)	-0.64	0.67	-70.03	3	6	-1	112	271.199	5	↓ MOL2 SDF SMILES Flexibase

26181491

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.31	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	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)	1.26	8.24	-62.72	2	5	-1	85	321.356	5	↓ MOL2 SDF SMILES Flexibase

20549702

Analogs

40162547
40162548
40162639
40162640

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Vendors

UORSY BB Make-on-demand
- BBR-024580

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.45	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.45	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	5.58	-54.76	2	6	-1	98	327.147	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.20	6.1	-65.75	3	6	0	99	328.155	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.20	6.63	-65.93	2	6	-1	98	327.147	5	↓ MOL2 SDF SMILES Flexibase

3109867

Analogs

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Vendors

And 13 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.34	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	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)	1.49	9.07	-60.55	2	5	-1	85	341.774	5	↓ MOL2 SDF SMILES Flexibase

13488292

Analogs

21797839

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1770	0.42	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	1770	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)	-1.06	2.05	-63.5	3	6	-1	112	328.142	6	↓ MOL2 SDF SMILES Flexibase

13488303

Analogs

22149081
40162511
40162512
40162626
40162627

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Vendors

UORSY BB Make-on-demand
- BBV-015847

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	750	0.43	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	750	0.43	Binding ≤ 10μM
ITB2-1-E	Integrin Beta-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	750	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)	-0.30	5.66	-67.97	2	6	-1	98	337.153	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	6.58	-56.48	2	6	-1	98	337.153	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	6.01	-68.63	3	6	0	99	338.161	5	↓ MOL2 SDF SMILES Flexibase

77527

Analogs

12031033
12031037

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And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4890	0.35	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	4890	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)	1.47	-0.5	-58.74	1	4	-1	69	347.188	5	↓ MOL2 SDF SMILES Flexibase

13488295

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS002435054

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4260	0.47	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	4260	0.47	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)	-0.01	4.62	-52.4	1	4	-1	69	303.157	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	5.16	-116.46	1	4	-2	69	302.149	4	↓ MOL2 SDF SMILES Flexibase

13488301

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS002434186

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1090	0.38	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	1090	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)	0.99	5.38	-59.16	2	5	-1	89	363.187	5	↓ MOL2 SDF SMILES Flexibase

13488293

Analogs

4201359
4201360

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICAM1-1-E	Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6150	0.46	Binding ≤ 10μM
ITAL-1-E	Integrin Alpha-L (cluster #1 Of 2), Eukaryotic	Eukaryotes	6150	0.46	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)	-0.96	1.05	-60.06	2	5	-1	89	287.089	4	↓ MOL2 SDF SMILES Flexibase

34661368

Analogs

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Vendors

KeyOrganics Bioactives
- GE-0019

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAL-1-E	Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.40	Functional ≤ 10μM
ITB2-1-E	Integrin Beta-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	8	0.40	Functional ≤ 10μM
Z81338-2-O	T-cells (cluster #2 Of 3), Other	Other	8	0.40	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)	3.93	9.58	-70.31	2	6	1	81	416.288	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	8.14	-10.84	1	6	0	76	415.28	2	↓ MOL2 SDF SMILES Flexibase

3812841

Analogs

3984042
4245612
4245664
4521332
26504552

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Popular Name: Lovastatin Lovastatin

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Vendors

And 51 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH-1-E	HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.39	Binding ≤ 10μM
HMDH-1-E	HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM
HMDH-1-E	HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	27	0.37	Binding ≤ 10μM
HMDH-1-E	HMG-CoA Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.35	Functional ≤ 10μM
ICAM1-2-E	Intercellular Adhesion Molecule-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3780	0.26	Functional ≤ 10μM
ITAL-2-E	Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	3780	0.26	Functional ≤ 10μM
Z50597-11-O	Rattus Norvegicus (cluster #11 Of 12), Other	Other	25	0.37	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	7100	0.25	Functional ≤ 10μM
Z80952-1-O	HES (cluster #1 Of 1), Other	Other	17	0.38	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	50	0.35	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	79	0.34	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)	4.35	11.28	-12.84	1	5	0	73	404.547	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = ITAL_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ITAL\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=ITAL_HUMAN&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', {
        "annotation.name": "ITAL_HUMAN"        

    });
</script>