Protein profile

PA4431

iron-sulfur protein

Genome: NC_002516.2

Gene: PA4431 Structure source: AlphaFold UniProt Q9HVY4

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Amino acids 197

Annotations 7

Features 33

PDB binders 58

Druggability 0.659

Overview

Basic information about this protein and its source genome.

Accession: PA4431
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4431
Status: annotated
Amino acids: 197
Structure source: AlphaFold

7.1.1.8

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands. GO:0046872 Binding to a metal ion. GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. GO:0008121 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: a quinol + 2 Fe(III)-cytochrome c = a quinone + 2 Fe(II)-cytochrome c + 2 H+(out). GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 40.331
Human E-value: 2.66e-35
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: CytoplasmicMembrane

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.659

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

7.1.1.8

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands.
GO:0046872 Binding to a metal ion.
GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0008121 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: a quinol + 2 Fe(III)-cytochrome c = a quinone + 2 Fe(II)-cytochrome c + 2 H+(out).
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Sequence Features

Domain/signature hits from InterPro and related databases.

33 records

Show feature table

Start	End	DB	Term	Name
1	12	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	40	Gene3D	G3DSA:1.20.5.510	Single helix bin
30	190	SUPERFAMILY	SSF50022	ISP domain
30	190	InterPro	IPR036922	Rieske [2Fe-2S] iron-sulphur domain superfamily
13	24	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
84	189	ProSiteProfiles	PS51296	Rieske [2Fe-2S] iron-sulfur domain profile.
84	189	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain
8	194	PANTHER	PTHR10134	CYTOCHROME B-C1 COMPLEX SUBUNIT RIESKE, MITOCHONDRIAL
8	194	InterPro	IPR014349	Rieske iron-sulphur protein
1	29	Phobius	SIGNAL_PEPTIDE	Signal peptide region
25	29	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
49	191	CDD	cd03470	Rieske_cytochrome_bc1
30	197	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
3	40	Pfam	PF10399	Ubiquitinol-cytochrome C reductase Fe-S subunit TAT signal
3	40	InterPro	IPR019470	Ubiquitinol-cytochrome C reductase, Fe-S subunit, TAT signal
114	178	Pfam	PF00355	Rieske [2Fe-2S] domain
114	178	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain
1	40	FunFam	G3DSA:1.20.5.510:FF:000003	Ubiquinol-cytochrome c reductase iron-sulfur subunit
1	43	ProSiteProfiles	PS51318	Twin arginine translocation (Tat) signal profile.
1	43	InterPro	IPR006311	Twin-arginine translocation pathway, signal sequence
43	191	Gene3D	G3DSA:2.102.10.10	-
43	191	InterPro	IPR036922	Rieske [2Fe-2S] iron-sulphur domain superfamily
43	191	FunFam	G3DSA:2.102.10.10:FF:000008	Ubiquinol-cytochrome c reductase iron-sulfur subunit
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	29	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
163	175	PRINTS	PR00162	Rieske 2Fe-2S subunit signature
163	175	InterPro	IPR005805	Rieske iron-sulphur protein, C-terminal
150	162	PRINTS	PR00162	Rieske 2Fe-2S subunit signature
150	162	InterPro	IPR005805	Rieske iron-sulphur protein, C-terminal
119	130	PRINTS	PR00162	Rieske 2Fe-2S subunit signature
119	130	InterPro	IPR005805	Rieske iron-sulphur protein, C-terminal
9	191	NCBIfam	TIGR01416	ubiquinol-cytochrome c reductase iron-sulfur subunit
9	191	InterPro	IPR006317	Ubiquinol-cytochrome c reductase, iron-sulphur subunit

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA4431	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.659

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

108 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
3PE	1P84	P08067	748.1 Da LogP 12.06 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…`
3PH	4PD4	P08067	705.0 Da LogP 12.07 TPSA 119.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O…`
4X9	4D6T	P13272	409.8 Da LogP 6.42 TPSA 51.6	1 viol.	✓ Clean	`Cc1c(c(c(c(n1)C)Cl)O)c2ccc(cc2)Oc3ccc(cc3)OC(F)…`
6PE	5KLV	P13272	410.4 Da LogP 2.06 TPSA 137.2	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCCN)OC(=O)CC…`
6PH	6GIQ	P08067	592.8 Da LogP 8.95 TPSA 119.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)C…`
7PH	6GIQ	P08067	564.7 Da LogP 8.17 TPSA 119.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP…`
8PE	6GIQ	P08067	692.0 Da LogP 10.50 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC…`
8Q1	5XTH	P47985	540.7 Da LogP 3.29 TPSA 162.3	1 viol.	✓ Clean	`CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)…`
9PE	6GIQ	P08067	593.8 Da LogP 7.77 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P…`
9XE	5OKD	P13272	426.4 Da LogP 5.47 TPSA 64.2	1 viol.	✓ Clean	`CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc(cc4)OC(…`
AMY	3BCC	P13272	534.6 Da LogP 3.09 TPSA 157.3	1 viol.	✓ Clean	`CCCCC[C@@H]1[C@H]([C@H](OC(=O)[C@H]([C@@H](OC1=…`
ANY	3H1I	Q5ZLR5	562.7 Da LogP 3.87 TPSA 157.3	1 viol.	✓ Clean	`CCCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC…`
AOQ	4PD4	P08067	366.8 Da LogP 5.51 TPSA 54.4	1 viol.	Alert	`c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)c4ccc(cc4…`
AY1	1NTK	P13272	534.6 Da LogP 3.09 TPSA 157.3	1 viol.	✓ Clean	`CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1…`
AZO	1SQB	P13272	403.4 Da LogP 4.09 TPSA 103.6	✓ Ro5	✓ Clean	`COC=C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)OC`
BOG	4U3F	Q5ZLR5	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)…`
CDL	5GUP	F1RNZ1	1464.1 Da LogP 23.31 TPSA 242.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…`
CN3	6GIQ	P08067	834.9 Da LogP 7.02 TPSA 236.9	3 viol.	✓ Clean	`CCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C…`
CN5	6GIQ	P08067	634.6 Da LogP 5.59 TPSA 184.3	3 viol.	✓ Clean	`CCCCCCCCCCCCCCC(=O)OCCCO[P@](=O)(O)OC[C@H](CO[P…`
CUA	6GIQ	P08067	127.1 Da LogP -0.01 TPSA 0.0	✓ Ro5	✓ Clean	`[Cu][Cu]`
DBT	1P84	P08067	279.4 Da LogP 3.69 TPSA 67.3	✓ Ro5	Alert	`CCCCCCCC1=C(C(=O)c2c(ncs2)C1=O)O`
FDN	2FYU	P13272	318.3 Da LogP 3.19 TPSA 58.6	✓ Ro5	✓ Clean	`C[C@@]1(C(=O)N(C(=O)O1)Nc2ccccc2)c3ccc(cc3F)F`
FES	3H1I	Q5ZLR5	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
FMX	1L0L	P13272	374.4 Da LogP 4.70 TPSA 67.9	✓ Ro5	✓ Clean	`C[C@@]1(C(=O)N(C(=O)O1)Nc2ccccc2)c3ccc(cc3)Oc4c…`
FNM	5KLV	P13272	311.4 Da LogP 3.49 TPSA 44.7	✓ Ro5	✓ Clean	`C[C@@]1(C(=O)N(C(=N1)SC)Nc2ccccc2)c3ccccc3`
FX2	6HAW	P13272	429.4 Da LogP 4.79 TPSA 65.7	✓ Ro5	✓ Clean	`CC1C(=O)c2ccc(cc2N=C1c3cnn(c3)Cc4ccc(cc4)OC(F)(…`
G8U	4D6U	P13272	425.8 Da LogP 5.60 TPSA 71.8	1 viol.	✓ Clean	`Cc1c(c(c(c(n1)CO)c2ccc(cc2)Oc3cccc(c3)OC(F)(F)F…`
JAG	6XVF	P13272	415.4 Da LogP 6.33 TPSA 47.9	1 viol.	✓ Clean	`CC1=NC2=C(CCCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(…`
JGW	6ZFS	P13272	409.4 Da LogP 6.25 TPSA 38.7	1 viol.	✓ Clean	`CC1=Nc2ccccc2C(=O)C1c3ccc(cc3)Cc4ccc(cc4)OC(F)(…`
JHB	6ZFT	P13272	443.9 Da LogP 6.65 TPSA 42.1	1 viol.	✓ Clean	`CC1=C(Nc2cc(ccc2C1=O)Cl)c3ccc(cc3)Cc4ccc(cc4)OC…`
JHE	6ZFU	P13272	425.4 Da LogP 5.70 TPSA 51.5	1 viol.	✓ Clean	`CC1=C(N(c2ccccc2C1=O)O)c3ccc(cc3)Cc4ccc(cc4)OC(…`
LMT	5OKD	P13272	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…`
MC3	6NHG	P13272	677.9 Da LogP 9.05 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[…`
MJM	5NMI	P13272	331.4 Da LogP 5.42 TPSA 38.7	1 viol.	✓ Clean	`CC1=C(C(=O)C2CCCCC2=N1)c3ccc(cc3)Oc4ccccc4`
MYX	1SQP	P13272	487.7 Da LogP 5.82 TPSA 87.3	1 viol.	✓ Clean	`C[C@@H](/C=C/C=C/C(C)C)c1nc(cs1)c2nc(cs2)/C=C/[…`
OST	1SQQ	P13272	294.4 Da LogP 4.02 TPSA 35.5	✓ Ro5	✓ Clean	`CO\C=C(/c1ccccc1\C=C\c2ccccc2)\C(=O)OC`
PC1	1P84	P08067	790.2 Da LogP 12.17 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])…`
PCF	6HU9	P08067	734.1 Da LogP 10.61 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC…`
PEE	1SQP	P13272	744.0 Da LogP 11.61 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN…`
PEF	5KLV	P13272	692.0 Da LogP 10.50 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)…`
PIE	1KB9	P08067	836.1 Da LogP 7.65 TPSA 212.3	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC1…`
PLC	3H1I	Q5ZLR5	622.8 Da LogP 8.12 TPSA 108.4	2 viol.	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)…`
PLX	1SQP	P13272	767.1 Da LogP 11.61 TPSA 114.7	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@@H](CCCCC…`
PTY	6YMX	P08067	734.1 Da LogP 11.67 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…`
PX4	5OKD	P13272	679.0 Da LogP 9.68 TPSA 108.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](…`
PX6	6HAW	P13272	647.9 Da LogP 9.88 TPSA 122.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-])…`
QNO	1NU1	P13272	287.4 Da LogP 4.47 TPSA 47.2	✓ Ro5	Alert	`CCCCCCCCCc1cc(c2ccccc2[n+]1[O-])O`
SIG	3BCC	P13272	482.7 Da LogP 7.38 TPSA 68.9	1 viol.	✓ Clean	`C\C=C(/C)\C=C\C=C[C@H](C)[C@H](C)[C@H](C)[C@H](…`
SMA	3H1I	Q5ZLR5	514.7 Da LogP 6.14 TPSA 87.4	2 viol.	✓ Clean	`C/C=C(\C)/C=C/C=C[C@@H]([C@@H](C)[C@H]([C@@H](C…`
U10	4U3F	Q5ZLR5	863.4 Da LogP 17.85 TPSA 52.6	2 viol.	Alert	`CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CC\C=C(/C)…`
UHD	1SQV	P13272	335.5 Da LogP 5.26 TPSA 67.3	1 viol.	Alert	`CCCCCCCCCCCC1=C(C(=O)c2c(ncs2)C1=O)O`
UMQ	1KB9	P08067	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)…`
UQ	3H1J	Q5ZLR5	863.4 Da LogP 17.85 TPSA 52.6	2 viol.	Alert	`CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(\C)/CCC=C(C)CC…`
UQ1	2YBB	P13272	250.3 Da LogP 2.32 TPSA 52.6	✓ Ro5	Alert	`CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C`
UQ2	1NTZ	P13272	318.4 Da LogP 4.04 TPSA 52.6	✓ Ro5	Alert	`CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CCC=C(C)C`
UQ6	1EZV	P08067	592.9 Da LogP 11.56 TPSA 58.9	2 viol.	✓ Clean	`Cc1c(c(c(c(c1O)OC)OC)O)C\C=C(/C)\CC\C=C(/C)\CC\…`
Y52	4U3F	Q5ZLR5	401.5 Da LogP 4.76 TPSA 57.7	✓ Ro5	✓ Clean	`CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/C(=O)OC`
ZMP	5GUP	F1RNZ1	568.7 Da LogP 4.07 TPSA 162.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC100034925	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC100050848	1.000	376.5 Da LogP 2.50 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](…`
ZINC100622854	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100622858	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100623033	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC100623036	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100623039	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC100623040	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC105807070	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H…`
ZINC106384623	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC118906329	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[…`
ZINC118906375	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O`
ZINC118911494	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H…`
ZINC118911500	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…`
ZINC118911909	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC13827994	1.000	311.4 Da LogP 3.49 TPSA 44.7	✓ Ro5	✓ Clean	`CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1`
ZINC140958235	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)…`
ZINC140974145	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@…`
ZINC141152247	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…`
ZINC141261234	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C…`
ZINC14880349	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC14880350	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…`
ZINC1529909	1.000	259.3 Da LogP 3.69 TPSA 47.2	✓ Ro5	Alert	`CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]`
ZINC15609263	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC248251557	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C…`
ZINC2585464	1.000	374.4 Da LogP 4.70 TPSA 67.9	✓ Ro5	✓ Clean	`C[C@]1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1…`
ZINC40165555	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H…`
ZINC4521560	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC48016017	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
ZINC49878456	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…`
ZINC49878458	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC53683291	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]…`
ZINC5820343	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC58538417	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC58563863	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
ZINC59206904	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@…`
ZINC6491064	1.000	374.4 Da LogP 4.70 TPSA 67.9	✓ Ro5	✓ Clean	`C[C@@]1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C…`
ZINC66122924	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H…`
ZINC71788562	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC71788563	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC71788565	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC71788566	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC76945547	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC85478989	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC85590873	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC85590876	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC85590883	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC85590888	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC85605815	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[…`
ZINC94437834	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.