Protein profile

PA3531

bacterioferritin

Genome: NC_002516.2

Gene: bfrB PA3531 Structure source: Experimental + AlphaFold UniProt Q9HY79

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Amino acids 158

Annotations 10

Features 31

PDB binders 13

Druggability 0.424

Overview

Basic information about this protein and its source genome.

Accession: PA3531
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: bfrB PA3531
Status: annotated
Amino acids: 158
Structure source: Experimental + AlphaFold

1.16.3.1

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0070288 A protein complex that binds iron and acts as a major iron storage system. There are three major subclasses of ferritins: the classical ferritins (Ftn), the heme-containing bacterioferritins (Bfr) and the DNA-binding proteins from starved cells (Dps). Ftn and Bfr are made of 24 subunits, whereas Dps are smaller with 12 subunits. Ftn is found in most kindoms, while Bfr and Dps are restricted to prokaryotes. GO:0008199 Binding to a ferric iron ion, Fe(III). GO:0004322 Catalysis of the reaction: 4 Fe2+ + 4 H+ + O2 = 4 Fe3+ + 2 H2O. GO:0020037 Binding to a heme, a compound composed of iron complexed in a porphyrin (tetrapyrrole) ring. GO:0005506 Binding to an iron (Fe) ion.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

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 0.424

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Enzyme Commission (EC)

1.16.3.1

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0070288 A protein complex that binds iron and acts as a major iron storage system. There are three major subclasses of ferritins: the classical ferritins (Ftn), the heme-containing bacterioferritins (Bfr) and the DNA-binding proteins from starved cells (Dps). Ftn and Bfr are made of 24 subunits, whereas Dps are smaller with 12 subunits. Ftn is found in most kindoms, while Bfr and Dps are restricted to prokaryotes.
GO:0008199 Binding to a ferric iron ion, Fe(III).
GO:0004322 Catalysis of the reaction: 4 Fe2+ + 4 H+ + O2 = 4 Fe3+ + 2 H2O.
GO:0020037 Binding to a heme, a compound composed of iron complexed in a porphyrin (tetrapyrrole) ring.
GO:0005506 Binding to an iron (Fe) ion.
GO:0140315 Binding to an iron ion to prevent it from interacting with other partners or to inhibit its localization to the area of the cell or complex where it is active.
GO:0006879 A homeostatic process involved in the maintenance of a steady state level of iron ions within a cell.
GO:0006826 The directed movement of iron (Fe) ions into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.

Sequence Features

Domain/signature hits from InterPro and related databases.

31 records

Show feature table

Start	End	DB	Term	Name
1	145	ProSiteProfiles	PS50905	Ferritin-like diiron domain profile.
1	145	InterPro	IPR009040	Ferritin-like diiron domain
1	157	NCBIfam	TIGR00754	bacterioferritin
1	157	InterPro	IPR002024	Bacterioferritin
1	154	SUPERFAMILY	SSF47240	Ferritin-like
1	154	InterPro	IPR009078	Ferritin-like superfamily
1	19	ProSitePatterns	PS00549	Bacterioferritin signature.
1	19	InterPro	IPR002024	Bacterioferritin
1	158	Gene3D	G3DSA:1.20.1260.10	-
1	158	InterPro	IPR012347	Ferritin-like
8	144	Pfam	PF00210	Ferritin-like domain
8	144	InterPro	IPR008331	Ferritin/DPS protein domain
2	154	CDD	cd00907	Bacterioferritin
2	154	InterPro	IPR002024	Bacterioferritin
2	156	PANTHER	PTHR30295	BACTERIOFERRITIN
128	149	PRINTS	PR00601	Bacterioferritin signature
128	149	InterPro	IPR002024	Bacterioferritin
107	127	PRINTS	PR00601	Bacterioferritin signature
107	127	InterPro	IPR002024	Bacterioferritin
65	85	PRINTS	PR00601	Bacterioferritin signature
65	85	InterPro	IPR002024	Bacterioferritin
3	22	PRINTS	PR00601	Bacterioferritin signature
3	22	InterPro	IPR002024	Bacterioferritin
86	106	PRINTS	PR00601	Bacterioferritin signature
86	106	InterPro	IPR002024	Bacterioferritin
23	43	PRINTS	PR00601	Bacterioferritin signature
23	43	InterPro	IPR002024	Bacterioferritin
44	64	PRINTS	PR00601	Bacterioferritin signature
44	64	InterPro	IPR002024	Bacterioferritin
1	157	PIRSF	PIRSF002560	Bacterioferritin
1	158	FunFam	G3DSA:1.20.1260.10:FF:000005	Bacterioferritin

3D Structure

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

Loading 3D structure...

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Structural evidence

35 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 6NLF	X-ray	1.45 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Viewing
PDB 5D8X	X-ray	1.50 Å	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 6NLG	X-ray	1.50 Å	A,B,C,D	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 6NLN	X-ray	1.60 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 4TOF	X-ray	1.65 Å	A,B,C,D	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 6NLJ	X-ray	1.65 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 7K5E	X-ray	1.75 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 4TOG	X-ray	1.80 Å	A,B,C,D	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 4TOH	X-ray	1.80 Å	A,B,C,D	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 6NLL	X-ray	1.80 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 6NLK	X-ray	1.85 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 5D8O	X-ray	1.90 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 6NLI	X-ray	1.90 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 6NLM	X-ray	1.90 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 7K5H	X-ray	1.90 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 4TOA	X-ray	1.95 Å	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 4TOB	X-ray	1.95 Å	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 7K5F	X-ray	1.95 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 7K5G	X-ray	1.95 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 4E6K	X-ray	2.00 Å	A,B,C,D,E,F	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 4TO9	X-ray	2.00 Å	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 4TOD	X-ray	2.05 Å	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 5D8Y	X-ray	2.05 Å	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 3ISF	X-ray	2.07 Å	A,B,C,D,E,F	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 3IS7	X-ray	2.10 Å	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 4TOE	X-ray	2.20 Å	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 5D8Q	X-ray	2.20 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 3IS8	X-ray	2.25 Å	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 4TOC	X-ray	2.25 Å	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 5D8P	X-ray	2.35 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 5D8R	X-ray	2.50 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 5D8S	X-ray	2.55 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 3ISE	X-ray	2.80 Å	A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X	100.0% 1-158	PDBe RCSB PDBj File	Loaded
PDB 9NHT	X-ray	1.85 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Metadata only
PDB 9NHR	X-ray	1.95 Å	A,B,C,D,E,F,G,H,I,J,K,L	100.0% 1-158	PDBe RCSB PDBj File	Metadata only
AlphaFold PA3531	AlphaFold	—	—	full sequence	—	Loaded

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				0.424

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	3.12	0.105
2	2.98	0.097
3	1.21	0.011

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
2				0.815
4				0.272

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.

63 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
FES	4E6K 2.00 Å Open crystal	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
KSY	6NLN 1.60 Å Open crystal	296.3 Da LogP 2.32 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)CCCNc2cccc3c2C(=O)NC3=O`
KT1	6NLM 1.90 Å Open crystal	326.4 Da LogP 2.33 TPSA 87.7	✓ Ro5	✓ Clean	`COc1cc(ccc1CCCNc2cccc3c2C(=O)NC3=O)O`
KT4	6NLL 1.80 Å Open crystal	312.3 Da LogP 2.03 TPSA 98.7	✓ Ro5	✓ Clean	`c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O`
KT7	6NLG 1.50 Å Open crystal	163.1 Da LogP 0.28 TPSA 66.4	✓ Ro5	✓ Clean	`c1cc2c(cc1O)C(=O)NC2=O`
KTG	6NLK 1.85 Å Open crystal	296.3 Da LogP 2.32 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc2c(c(c1)NCCCc3ccc(cc3)O)C(=O)NC2=O`
KTM	6NLI 1.90 Å Open crystal	268.3 Da LogP 1.89 TPSA 78.4	✓ Ro5	Alert	`c1ccc(c(c1)CNc2cccc3c2C(=O)NC3=O)O`
KTV	6NLJ 1.65 Å Open crystal	268.3 Da LogP 1.89 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)CNc2cccc3c2C(=O)NC3=O`

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
3PY	1NFV	Q93PP9	104.1 Da LogP -1.37 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)C(=O)O)O`
BTB	2Y3Q	P0ABD3	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
CXS	3R2H	Q9HWF9	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCCS(=O)(=O)O`
FEC	1NFV	Q93PP9	708.5 Da LogP 2.75 TPSA 165.1	1 viol.	✓ Clean	`Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe@]47n2c(c1CCC(=O)O…`
MLI	6P8K	P0ABD3	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`

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
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC2004372	1.000	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC38364153	0.926	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC1710230	0.786	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC5188799	0.630	280.5 Da LogP 4.39 TPSA 24.1	✓ Ro5	✓ Clean	`C(CCCNC1CCCCC1)CCNC1CCCCC1`
ZINC406661	0.615	226.0 Da LogP 1.33 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2cc(Br)ccc21`
ZINC136922	0.587	330.3 Da LogP 2.90 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Cc1cccc2ccccc12)Nc1cccc2c1C(=O)NC2=O`
ZINC1695097	0.571	215.3 Da LogP 2.71 TPSA 52.5	✓ Ro5	Alert	`Oc1ccccc1CNc1ccccc1O`
ZINC56857	0.571	320.3 Da LogP 0.68 TPSA 109.4	✓ Ro5	✓ Clean	`O=C(c1ccc2c(c1)C(=O)NC2=O)c1ccc2c(c1)C(=O)NC2=O`
ZINC6702053	0.568	280.3 Da LogP 1.75 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)Nc1cccc2c1C(=O)NC2=O`
ZINC146805479	0.560	212.2 Da LogP 2.31 TPSA 57.5	✓ Ro5	✓ Clean	`O=C1c2ccc(O)cc2-c2cc(O)ccc21`
ZINC235319	0.560	212.2 Da LogP 2.31 TPSA 57.5	✓ Ro5	✓ Clean	`O=C1c2cc(O)ccc2-c2ccc(O)cc21`
ZINC3860201	0.560	240.2 Da LogP 1.87 TPSA 74.6	✓ Ro5	Alert	`O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21`
ZINC5844921	0.560	240.2 Da LogP 1.87 TPSA 74.6	✓ Ro5	Alert	`O=C1c2ccc(O)cc2C(=O)c2cc(O)ccc21`
ZINC118148564	0.556	273.0 Da LogP 1.17 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2cc(I)ccc21`
ZINC3279388	0.537	204.2 Da LogP 0.53 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc2c1C(=O)NC2=O`
ZINC2509149	0.531	211.4 Da LogP 4.27 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCNC1CCCCC1`
ZINC130127586	0.529	260.4 Da LogP 1.38 TPSA 58.2	✓ Ro5	✓ Clean	`O=S(=O)(NCCNC1CCCCCC1)C1CC1`
ZINC226860030	0.528	318.3 Da LogP 1.08 TPSA 112.6	✓ Ro5	Alert	`O=C1NC(=O)c2cc(S(=O)(=O)Nc3ccc(O)cc3)ccc21`
ZINC1512745	0.523	266.3 Da LogP 1.82 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Nc1cccc2c1C(=O)NC2=O)c1ccccc1`
ZINC19900891	0.523	249.3 Da LogP 4.16 TPSA 32.3	✓ Ro5	✓ Clean	`Oc1cccc(CNc2cccc3ccccc23)c1`
ZINC19944707	0.523	217.2 Da LogP 3.14 TPSA 32.3	✓ Ro5	✓ Clean	`Oc1cccc(CNc2ccccc2F)c1`
ZINC16648552	0.522	246.3 Da LogP 1.55 TPSA 75.3	✓ Ro5	✓ Clean	`CC[C@@H](C)C(=O)Nc1cccc2c1C(=O)NC2=O`
ZINC16648554	0.522	246.3 Da LogP 1.55 TPSA 75.3	✓ Ro5	✓ Clean	`CC[C@H](C)C(=O)Nc1cccc2c1C(=O)NC2=O`
ZINC2334905	0.522	261.4 Da LogP 1.10 TPSA 63.9	✓ Ro5	✓ Clean	`CC(C)CCN(CCC(C)C)C(CO)(CO)CO`
ZINC3159953	0.522	261.4 Da LogP 1.38 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCN(CCCCC)C(CO)(CO)CO`
ZINC19367005	0.519	224.4 Da LogP 2.83 TPSA 24.1	✓ Ro5	✓ Clean	`C1CCC(NCCNC2CCCCC2)CC1`
ZINC208543	0.517	203.2 Da LogP 1.87 TPSA 46.2	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc2c(c1)C(=O)NC2=O`
ZINC5268326	0.511	298.3 Da LogP 1.89 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Cc1ccc(F)cc1)Nc1cccc2c1C(=O)NC2=O`
ZINC4078608	0.510	294.3 Da LogP 2.14 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)Nc1cccc2c1C(=O)NC2=O`
ZINC1027896	0.500	266.2 Da LogP 0.61 TPSA 92.3	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)c2ccc3c(=O)[nH]c(=O)c4ccc1c2c43`
ZINC115286332	0.500	237.3 Da LogP 2.16 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2c(Cc3ccccc3)cccc21`
ZINC13973188	0.500	330.3 Da LogP 2.90 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Cc1ccc2ccccc2c1)Nc1cccc2c1C(=O)NC2=O`
ZINC1672446	0.500	228.3 Da LogP 1.49 TPSA 75.3	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC1CCCCC1)C(=O)O`
ZINC1728849	0.500	215.1 Da LogP 1.59 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2cc(C(F)(F)F)ccc21`
ZINC1758087	0.500	204.2 Da LogP 0.53 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)NC2=O`
ZINC2168583	0.500	237.3 Da LogP 0.16 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)C[C@@H](O)CNC1CCCCC1`
ZINC2168584	0.500	237.3 Da LogP 0.16 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)C[C@H](O)CNC1CCCCC1`
ZINC226859898	0.500	332.3 Da LogP 1.39 TPSA 112.6	✓ Ro5	Alert	`Cc1cc(O)ccc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O`
ZINC236994621	0.500	290.4 Da LogP 0.85 TPSA 75.3	✓ Ro5	✓ Clean	`CCS(=O)(=O)CC(=O)NCCNC1CCCCCC1`
ZINC37125052	0.500	256.3 Da LogP 2.03 TPSA 75.4	✓ Ro5	✓ Clean	`NC(=O)Cc1ccccc1NCc1cccc(O)c1`
ZINC3896782	0.500	224.2 Da LogP 2.17 TPSA 54.4	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2cc(O)ccc21`
ZINC401250	0.500	249.3 Da LogP 4.16 TPSA 32.3	✓ Ro5	Alert	`Oc1ccccc1CNc1cccc2ccccc12`
ZINC44655186	0.500	213.4 Da LogP 3.12 TPSA 21.3	✓ Ro5	✓ Clean	`COCCCCNC1CCCCCCC1`
ZINC5297554	0.500	289.5 Da LogP 2.16 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCN(CCCCCC)C(CO)(CO)CO`
ZINC55221	0.500	223.2 Da LogP 2.24 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2cc(-c3ccccc3)ccc21`
ZINC575432149	0.500	254.0 Da LogP 0.90 TPSA 63.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2cc(Br)ccc2C1=O`
ZINC5840523	0.500	228.3 Da LogP 1.49 TPSA 75.3	✓ Ro5	✓ Clean	`N[C@H](CCCCNC1CCCCC1)C(=O)O`
ZINC97941822	0.500	317.5 Da LogP 2.94 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCN(CCCCCCC)C(CO)(CO)CO`
ZINC97942927	0.500	373.6 Da LogP 4.51 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCCCN(CCCCCCCCC)C(CO)(CO)CO`

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.