Protein profile

PA4448

histidinol dehydrogenase

Genome: NC_002516.2

Gene: hisD PA4448 Structure source: Experimental + AlphaFold UniProt Q9HVW9

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Amino acids 440

Annotations 10

Features 38

PDB binders 3

Druggability 0.497

Overview

Basic information about this protein and its source genome.

Accession: PA4448
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: hisD PA4448
Status: annotated
Amino acids: 440
Structure source: Experimental + AlphaFold

1.1.1.23

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004399 Catalysis of the reaction: H2O + L-histidinol + 2 NAD+ = 3 H+ + L-histidine + 2 NADH. GO:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH. GO:0008270 Binding to a zinc ion (Zn). GO:0000105 The chemical reactions and pathways resulting in the formation of L-histidine, 2-amino-3-(1H-imidazol-4-yl)propanoic acid.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.497

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)

1.1.1.23

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0004399 Catalysis of the reaction: H2O + L-histidinol + 2 NAD+ = 3 H+ + L-histidine + 2 NADH.
GO:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH.
GO:0008270 Binding to a zinc ion (Zn).
GO:0000105 The chemical reactions and pathways resulting in the formation of L-histidine, 2-amino-3-(1H-imidazol-4-yl)propanoic acid.
GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.
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:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

38 records

Show feature table

Start	End	DB	Term	Name
33	434	SUPERFAMILY	SSF53720	ALDH-like
33	434	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
35	243	FunFam	G3DSA:3.40.50.1980:FF:000004	Histidinol dehydrogenase
393	436	Gene3D	G3DSA:1.20.5.1300	-
39	433	NCBIfam	TIGR00069	histidinol dehydrogenase
39	433	InterPro	IPR012131	Histidinol dehydrogenase
10	435	Hamap	MF_01024	Histidinol dehydrogenase [hisD].
10	435	InterPro	IPR012131	Histidinol dehydrogenase
240	358	Gene3D	G3DSA:3.40.50.1980	Nitrogenase molybdenum iron protein domain
393	436	FunFam	G3DSA:1.20.5.1300:FF:000002	Histidinol dehydrogenase, chloroplastic
30	433	Pfam	PF00815	Histidinol dehydrogenase
30	433	InterPro	IPR012131	Histidinol dehydrogenase
35	392	Gene3D	G3DSA:3.40.50.1980	Nitrogenase molybdenum iron protein domain
236	268	ProSitePatterns	PS00611	Histidinol dehydrogenase signature.
236	268	InterPro	IPR001692	Histidinol dehydrogenase, conserved site
20	436	PANTHER	PTHR21256	HISTIDINOL DEHYDROGENASE HDH
20	436	InterPro	IPR012131	Histidinol dehydrogenase
244	358	FunFam	G3DSA:3.40.50.1980:FF:000010	Histidinol dehydrogenase
8	436	PIRSF	PIRSF000099	Histidinol_dh
8	436	InterPro	IPR022695	Histidinol dehydrogenase, monofunctional
368	386	PRINTS	PR00083	Histidinol dehydrogenase signature
368	386	InterPro	IPR012131	Histidinol dehydrogenase
207	232	PRINTS	PR00083	Histidinol dehydrogenase signature
207	232	InterPro	IPR012131	Histidinol dehydrogenase
327	352	PRINTS	PR00083	Histidinol dehydrogenase signature
327	352	InterPro	IPR012131	Histidinol dehydrogenase
143	169	PRINTS	PR00083	Histidinol dehydrogenase signature
143	169	InterPro	IPR012131	Histidinol dehydrogenase
258	277	PRINTS	PR00083	Histidinol dehydrogenase signature
258	277	InterPro	IPR012131	Histidinol dehydrogenase
177	203	PRINTS	PR00083	Histidinol dehydrogenase signature
177	203	InterPro	IPR012131	Histidinol dehydrogenase
39	63	PRINTS	PR00083	Histidinol dehydrogenase signature
39	63	InterPro	IPR012131	Histidinol dehydrogenase
236	257	PRINTS	PR00083	Histidinol dehydrogenase signature
236	257	InterPro	IPR012131	Histidinol dehydrogenase
35	426	CDD	cd06572	Histidinol_dh
35	426	InterPro	IPR012131	Histidinol dehydrogenase

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

2 + 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 8XSQ	X-ray	1.75 Å	A,B	100.0% 1-440	PDBe RCSB PDBj File	Viewing
PDB 9IVY	X-ray	2.33 Å	A,B	100.0% 1-440	PDBe RCSB PDBj File	Loaded
AlphaFold PA4448	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
2				0.497

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	18.11	0.815
2	12.74	0.66
3	3.13	0.106
4	1.16	0.009

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				0.325

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.

81 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
0VD	4G09	Q8G2R2	335.4 Da LogP 2.67 TPSA 81.0	✓ Ro5	✓ Clean	`c1ccc(cc1)COc2ccc(cc2)CC(=O)[C@H](Cc3c[nH]cn3)N`
HSM	1KAR	P06988	111.1 Da LogP -0.09 TPSA 54.7	✓ Ro5	✓ Clean	`c1c(nc[nH]1)CCN`
HSO	5VLC	G7IKX3	142.2 Da LogP -1.31 TPSA 76.2	✓ Ro5	✓ Clean	`c1c([nH+]c[nH]1)C[C@@H](CO)N`

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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL307302	P06988	8.85	139.2 Da LogP -0.52 TPSA 71.8	✓ Ro5	✓ Clean	`N[C@H](C=O)Cc1c[nH]cn1`
CHEMBL477469	Q8G2R2	8.52	408.3 Da LogP 3.51 TPSA 81.0	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(OCc2ccccc…`
CHEMBL476671	Q8G2R2	8.22	392.2 Da LogP 2.63 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1c(F)c(F)c(F)c…`
CHEMBL477467	Q8G2R2	8.22	332.2 Da LogP 1.94 TPSA 81.0	✓ Ro5	✓ Clean	`COc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl.Cl`
CHEMBL477468	Q8G2R2	8.22	394.3 Da LogP 3.73 TPSA 81.0	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Oc2ccccc2…`
CHEMBL477470	Q8G2R2	8.22	338.2 Da LogP 2.21 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(F)cc1F`
CHEMBL477653	Q8G2R2	8.22	352.3 Da LogP 3.09 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc2ccccc12`
CHEMBL477654	Q8G2R2	8.22	352.3 Da LogP 3.09 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc2ccccc2c1`
CHEMBL477655	Q8G2R2	8.22	346.2 Da LogP 1.66 TPSA 90.2	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc2c(c1)OCO2`
CHEMBL477675	Q8G2R2	8.22	371.1 Da LogP 3.24 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)c(Cl)c1`
CHEMBL478080	Q8G2R2	8.22	316.2 Da LogP 2.24 TPSA 71.8	✓ Ro5	✓ Clean	`Cc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl.Cl`
CHEMBL483666	Q8G2R2	8.22	320.2 Da LogP 2.07 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(F)cc1`
CHEMBL483667	Q8G2R2	8.22	381.1 Da LogP 2.70 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Br)cc1`
CHEMBL483668	Q8G2R2	8.22	378.3 Da LogP 3.60 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(-c2ccccc2…`
CHEMBL500316	Q8G2R2	8.22	302.2 Da LogP 1.93 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccccc1`
CHEMBL553052	P24226	8.13	317.2 Da LogP 1.52 TPSA 97.8	✓ Ro5	✓ Clean	`Cl.Cl.Nc1cccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)c1`
CHEMBL3215563	Q8G2R2	7.70	444.0 Da LogP 4.09 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)…`
CHEMBL3219295	Q8G2R2	7.61	205.6 Da LogP -0.74 TPSA 92.0	✓ Ro5	✓ Clean	`Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CO`
CHEMBL555499	P24226	7.30	460.0 Da LogP 3.46 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Br)c(Br)c1`
CHEMBL540286	P24226	7.00	381.1 Da LogP 2.70 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc(Br)c1`
CHEMBL3219299	Q8G2R2	6.97	331.8 Da LogP 2.50 TPSA 81.0	✓ Ro5	✓ Clean	`Cl.N[C@@H](Cc1c[nH]cn1)C(=O)COc1ccc2ccccc2c1`
CHEMBL3219297	Q8G2R2	6.68	295.8 Da LogP 1.66 TPSA 81.0	✓ Ro5	✓ Clean	`Cc1ccc(OCC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl`
CHEMBL519986	P24226	6.52	336.7 Da LogP 2.59 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)cc1`
CHEMBL553218	P24226	6.52	318.2 Da LogP 1.64 TPSA 92.0	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc(O)c1`
CHEMBL538257	P24226	6.30	317.2 Da LogP 1.52 TPSA 97.8	✓ Ro5	Alert	`Cl.Cl.Nc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1`
CHEMBL543341	P24226	6.00	381.1 Da LogP 2.70 TPSA 71.8	✓ Ro5	✓ Clean	`Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccccc1Br`
AZM	Q8G2R2	—	222.3 Da LogP -0.86 TPSA 115.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(s1)S(=O)(=O)N`
CHEMBL1093178	Q8G2R2	—	318.4 Da LogP -1.43 TPSA 142.1	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[…`

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
ZINC3813042	1.000	222.3 Da LogP -0.86 TPSA 115.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(S(N)(=O)=O)s1`
ZINC1634512	0.719	221.3 Da LogP -0.10 TPSA 89.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(S(C)(=O)=O)s1`
ZINC72188049	0.719	223.2 Da LogP -0.26 TPSA 109.3	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(S(=O)(=O)O)s1`
ZINC225947763	0.706	238.2 Da LogP -0.64 TPSA 124.3	✓ Ro5	✓ Clean	`COC(=O)Nc1nnc(S(N)(=O)=O)s1`
ZINC5353439	0.706	237.3 Da LogP -1.06 TPSA 127.1	✓ Ro5	✓ Clean	`CNC(=O)Nc1nnc(S(N)(=O)=O)s1`
ZINC77273327	0.697	427.5 Da LogP -1.03 TPSA 190.1	1 viol.	✓ Clean	`CC(=O)Nc1nnc(S(=O)(=O)NS(=O)(=O)c2nnc(NC(C)=O)s…`
ZINC4217364	0.686	236.3 Da LogP -0.47 TPSA 115.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nnc(S(N)(=O)=O)s1`
ZINC2522680	0.682	245.3 Da LogP 1.02 TPSA 81.0	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]cn1)C(=O)OCc1ccccc1`
ZINC29253676	0.676	236.3 Da LogP -0.60 TPSA 101.1	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1nnc(NC(C)=O)s1`
ZINC299872822	0.658	476.5 Da LogP -0.17 TPSA 163.9	1 viol.	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[…`
ZINC299872823	0.658	476.5 Da LogP -0.17 TPSA 163.9	1 viol.	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[…`
ZINC299872824	0.658	476.5 Da LogP -0.17 TPSA 163.9	1 viol.	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[…`
ZINC3995728	0.658	476.5 Da LogP -0.17 TPSA 163.9	1 viol.	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[…`
ZINC101133776	0.651	304.3 Da LogP -1.82 TPSA 142.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H…`
ZINC253615125	0.651	304.3 Da LogP -1.82 TPSA 142.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H]…`
ZINC253615126	0.651	304.3 Da LogP -1.82 TPSA 142.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H…`
ZINC25664323	0.651	304.3 Da LogP -1.82 TPSA 142.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@…`
ZINC32150186	0.649	250.3 Da LogP -0.08 TPSA 115.0	✓ Ro5	✓ Clean	`CCCC(=O)Nc1nnc(S(N)(=O)=O)s1`
ZINC245333872	0.625	318.2 Da LogP 0.69 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Br)cc2)[C@H](O)[C@@H](O)[…`
ZINC245333873	0.625	318.2 Da LogP 0.69 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Br)cc2)[C@H](O)[C@@H](O)[…`
ZINC245333874	0.625	318.2 Da LogP 0.69 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Br)cc2)[C@H](O)[C@H](O)[C…`
ZINC245333875	0.625	318.2 Da LogP 0.69 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Br)cc2)[C@H](O)[C@H](O)[C…`
ZINC584904325	0.625	273.7 Da LogP 0.58 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[…`
ZINC584904326	0.625	273.7 Da LogP 0.58 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[…`
ZINC584904327	0.625	273.7 Da LogP 0.58 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C…`
ZINC584904328	0.625	273.7 Da LogP 0.58 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C…`
ZINC36182508	0.622	264.3 Da LogP 0.18 TPSA 101.1	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(S(=O)(=O)NC(C)C)s1`
ZINC5160987	0.622	278.4 Da LogP 0.57 TPSA 101.1	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(S(=O)(=O)NC(C)(C)C)s1`
ZINC1709589	0.621	200.2 Da LogP 0.45 TPSA 84.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(NC(C)=O)s1`
ZINC101308421	0.619	281.3 Da LogP 0.13 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C…`
ZINC1204694	0.619	283.3 Da LogP -0.38 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(C(=O)O)cc2)[C@H](O)[C@H](…`
ZINC1856103	0.619	283.3 Da LogP -0.38 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@H](O)[C@H](…`
ZINC239432830	0.619	283.3 Da LogP -0.38 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(C(=O)O)cc2)[C@H](O)[C@@H]…`
ZINC239432831	0.619	283.3 Da LogP -0.38 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(C(=O)O)cc2)[C@H](O)[C@@H]…`
ZINC239433127	0.619	281.3 Da LogP 0.13 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[…`
ZINC239433128	0.619	281.3 Da LogP 0.13 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[…`
ZINC3999200	0.619	283.3 Da LogP -0.38 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](O)[C@@H…`
ZINC3999201	0.619	283.3 Da LogP -0.38 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](O)[C@@…`
ZINC3999202	0.619	283.3 Da LogP -0.38 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](O)[C@@H…`
ZINC3999203	0.619	283.3 Da LogP -0.38 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](O)[C@@…`
ZINC4092845	0.619	281.3 Da LogP 0.13 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C…`
ZINC5587198	0.619	283.3 Da LogP -0.38 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(C(=O)O)cc2)[C@H](O)[C@H](…`
ZINC2575496	0.612	302.3 Da LogP 0.09 TPSA 121.1	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O…`
ZINC36182715	0.605	278.4 Da LogP 0.53 TPSA 92.3	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1nnc(NC(C)=O)s1`
ZINC5925089	0.605	280.3 Da LogP -1.01 TPSA 152.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1nnc(NC(=O)CCC(=O)O)s1`
ZINC54788510	0.595	201.3 Da LogP 1.52 TPSA 54.7	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccccc1)Cc1c[nH]cn1`
ZINC54788511	0.595	201.3 Da LogP 1.52 TPSA 54.7	✓ Ro5	✓ Clean	`N[C@H](Cc1ccccc1)Cc1c[nH]cn1`
ZINC36182505	0.590	264.3 Da LogP 0.18 TPSA 101.1	✓ Ro5	✓ Clean	`CCCNS(=O)(=O)c1nnc(NC(C)=O)s1`
ZINC36182511	0.590	262.3 Da LogP -0.06 TPSA 101.1	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(S(=O)(=O)NC2CC2)s1`
ZINC36182529	0.590	276.3 Da LogP 0.28 TPSA 92.3	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1`

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.