Protein profile

KP13_00216

L-lactate dehydrogenase

Genome: KpKP13

Gene: AHE42129.1 lldD Structure source: AlphaFold + ColabFold UniProt A0A0H3GYR2

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Amino acids 394

Annotations 8

Features 19

PDB binders 41

Druggability 0.793

Overview

Basic information about this protein and its source genome.

Accession: KP13_00216
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42129.1 lldD
Status: annotated
Amino acids: 394
Structure source: AlphaFold + ColabFold

1.1.-.-

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:0006089 The chemical reactions and pathways involving lactate, the anion of lactic acid. GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes. GO:0004457 Catalysis of the reaction: lactate + NAD+ = H+ + NADH + pyruvate. 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:0004459 Catalysis of the reaction: (S)-lactate + NAD+ = pyruvate + NADH + H+.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.0
Human E-value: 8.23e-63
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 92.87

Selected Druggability evidence

AlphaFold / UniProt model

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 0.793

Structure A0A0H3GYR2

Pocket Pocket 2

P2Rank 0.964

Structure A0A0H3GYR2

Pocket Pocket 1

ColabFold model

FPocket 0.687 · Pocket 1

P2Rank 0.964 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 123 / 4744 genomes with a hit

Normalized 0.026

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

1.1.-.-

Gene Ontology (GO)

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:0006089 The chemical reactions and pathways involving lactate, the anion of lactic acid.
GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0004457 Catalysis of the reaction: lactate + NAD+ = H+ + NADH + pyruvate.
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:0004459 Catalysis of the reaction: (S)-lactate + NAD+ = pyruvate + NADH + H+.
GO:0009060 The enzymatic release of energy from inorganic and organic compounds (especially carbohydrates and fats) which requires oxygen as the terminal electron acceptor.

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
2	380	FunFam	G3DSA:3.20.20.70:FF:000029	L-lactate dehydrogenase
1	380	Hamap	MF_01559	L-lactate dehydrogenase [lldD].
1	380	InterPro	IPR020920	L-lactate dehydrogenase, bacterial
5	377	PANTHER	PTHR10578	S -2-HYDROXY-ACID OXIDASE-RELATED
1	380	ProSiteProfiles	PS51349	FMN-dependent alpha-hydroxy acid dehydrogenase domain profile.
1	380	InterPro	IPR037396	FMN hydroxy acid dehydrogenase domain
2	380	PIRSF	PIRSF000138	Al-hdrx_acd_dh
2	380	InterPro	IPR012133	Alpha-hydroxy acid dehydrogenase, FMN-dependent
1	377	NCBIfam	NF033901	FMN-dependent L-lactate dehydrogenase LldD
1	377	InterPro	IPR020920	L-lactate dehydrogenase, bacterial
7	372	CDD	cd02809	alpha_hydroxyacid_oxid_FMN
7	372	InterPro	IPR012133	Alpha-hydroxy acid dehydrogenase, FMN-dependent
13	375	Pfam	PF01070	FMN-dependent dehydrogenase
13	375	InterPro	IPR000262	FMN-dependent dehydrogenase
273	279	ProSitePatterns	PS00557	FMN-dependent alpha-hydroxy acid dehydrogenases active site.
273	279	InterPro	IPR008259	FMN-dependent alpha-hydroxy acid dehydrogenase, active site
3	384	Gene3D	G3DSA:3.20.20.70	Aldolase class I
3	384	InterPro	IPR013785	Aldolase-type TIM barrel
6	375	SUPERFAMILY	SSF51395	FMN-linked oxidoreductases

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

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GYR2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00216	ColabFold	—	—	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				0.793
14				0.251
1				0.245

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	30.97	0.937
2	8.04	0.428
3	2.6	0.075

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				0.687
8				0.633
10				0.44

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	30.42	0.934
2	8.08	0.43
3	3.48	0.127
4	0.84	0.003

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.

191 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
173	5ZZZ	O52792	150.1 Da LogP 0.95 TPSA 54.4	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)C(=O)O`
2OP	5ZZY	O52792	90.1 Da LogP -0.55 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)O`
3IL	2A7P	P20932	205.2 Da LogP 1.16 TPSA 73.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)O`
9NL	5ZZT	O52792	202.2 Da LogP 1.22 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C([C@@H](C(=O)O)O)(F)F`
9NO	6A01	O52792	218.2 Da LogP 0.54 TPSA 77.8	✓ Ro5	✓ Clean	`c1ccc(cc1)C(C(C(=O)O)(O)O)(F)F`
9O0	6A0B	O52792	144.0 Da LogP -0.01 TPSA 57.5	✓ Ro5	✓ Clean	`[C@@H](C(=O)O)(C(F)(F)F)O`
9O3	6A1B	O52792	160.0 Da LogP -0.69 TPSA 77.8	✓ Ro5	✓ Clean	`C(=O)(C(C(F)(F)F)(O)O)O`
9O6	6A1N	O52792	184.2 Da LogP 1.14 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@@H]([C@@H](C(=O)O)O)F`
9O9	6A1H	O52792	455.4 Da LogP -1.00 TPSA 195.2	1 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=C2)C[C@@H]([C@…`
9OC	6A1R	O52792	576.5 Da LogP 0.23 TPSA 216.7	2 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP…`
9OR	6A21	O52792	544.4 Da LogP -1.54 TPSA 254.0	2 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP…`
9OU	6A23	O52792	562.5 Da LogP 0.30 TPSA 216.7	2 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP…`
9P3	6A1W	O52792	515.4 Da LogP -1.54 TPSA 218.8	2 viol.	✓ Clean	`Cc1cc2c(cc1C)[N@@+]3([C@]4(O3)C(=O)NC(=O)N=C4N2…`
9P9	6A36	O52792	606.5 Da LogP -1.84 TPSA 274.2	3 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP…`
9PX	6A3D	O52792	548.4 Da LogP -1.21 TPSA 246.0	3 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)OOC(=O)…`
9Q0	6A3T	O52792	607.5 Da LogP -3.07 TPSA 264.2	2 viol.	✓ Clean	`Cc1cc2c(cc1C)[n+](c3c([n+]2C[C@@H]([C@@H]([C@@H…`
9Q6	6A4G	O52792	474.4 Da LogP -1.94 TPSA 221.5	1 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)O)C[C@@…`
9QF	6A4H	O52792	490.4 Da LogP -1.44 TPSA 230.7	2 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)OO)C[C@…`
9RW	6A00	O52792	150.2 Da LogP 1.87 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@H](c1ccccc1)C(=O)O`
B8C	6A39	O52792	604.4 Da LogP -1.97 TPSA 305.3	3 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)O/C(=C(…`
BEZ	5ZZS	O52792	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
C7C	2W0U	Q9UJM8	271.7 Da LogP 1.71 TPSA 65.9	✓ Ro5	✓ Clean	`c1cc(ccc1Sc2c(nns2)C(=O)[O-])Cl`
F7C	7BSR	O52792	148.1 Da LogP -1.91 TPSA 111.9	✓ Ro5	✓ Clean	`[C@H](C(=O)C(=O)O)(C(=O)O)O`
F7F	7BSR	O52792	472.3 Da LogP -1.59 TPSA 204.8	1 viol.	✓ Clean	`Cc1cc2c(cc1C)N3[C@@]4(O3)C(=O)NC(=O)N=C4N2C[C@H…`
FNR	5QIB	Q9UJM8	458.4 Da LogP -0.93 TPSA 208.4	1 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…`
GLV	2RDU	Q9UJM8	74.0 Da LogP -0.73 TPSA 54.4	✓ Ro5	✓ Clean	`C(=O)C(=O)O`
GOA	6GMB	Q9UJM8	76.1 Da LogP -0.94 TPSA 57.5	✓ Ro5	✓ Clean	`C(C(=O)O)O`
HBX	6A0O	O52792	106.1 Da LogP 1.50 TPSA 17.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C=O`
HFA	6A0G	O52792	166.2 Da LogP 0.67 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@@H](C(=O)O)O`
HHH	5ZZQ	O52792	168.1 Da LogP 0.51 TPSA 77.8	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H](C(=O)O)O)O`
HOC	2A85	P20932	160.2 Da LogP 1.40 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCC[C@@H](C(=O)O)O`
LMT	6BFG	P20932	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…`
PAC	6A0M	O52792	136.1 Da LogP 1.31 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)CC(=O)O`
PPY	6A11	O52792	164.2 Da LogP 0.88 TPSA 54.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CC(=O)C(=O)O`
PYR	6A24	O52792	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)O`
RMN	5ZZX	O52792	152.1 Da LogP 0.80 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H](C(=O)O)O`
SL7	6W4C	Q9UJM8	394.4 Da LogP 2.69 TPSA 140.4	✓ Ro5	Alert	`CN(C)c1nc(on1)c2cccc(c2O)CNc3ccc4c(c3)c([nH]n4)…`
SLG	6W45	Q9UJM8	471.3 Da LogP 6.25 TPSA 73.4	1 viol.	✓ Clean	`CN(Cc1ccc(cc1c2ccc(c(c2)Cl)C(=O)O)F)C(=O)c3cc4c…`
SLJ	6W44	Q9UJM8	340.4 Da LogP 3.08 TPSA 91.3	✓ Ro5	✓ Clean	`CCCOc1c(cccn1)CN(C)c2ccc3c(c2)c([nH]n3)C(=O)O`
SMN	5ZZR	O52792	152.1 Da LogP 0.80 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@@H](C(=O)O)O`
YOJ	7M2O	Q9UJM8	733.7 Da LogP 5.44 TPSA 216.3	3 viol.	✓ Clean	`c1cc(ccc1c2cc(ccc2F)c3c(c(n(n3)c4nc(cs4)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL6034149	Q9UJM8	9.52	339.7 Da LogP 3.35 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc(Cl)c2)cc1`
CHEMBL6006896	Q9UJM8	9.40	339.7 Da LogP 3.35 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc(Cl)cc2)cc1`
CHEMBL4855986	Q9UJM8	9.05	733.7 Da LogP 5.44 TPSA 216.3	3 viol.	✓ Clean	`NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4cccc(Oc5[nH]…`
CHEMBL5760531	Q9UJM8	9.00	323.3 Da LogP 2.83 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc(F)cc2)c1`
CHEMBL5777465	Q9UJM8	9.00	323.3 Da LogP 2.83 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc(F)c2)cc1`
CHEMBL5782154	Q9UJM8	9.00	345.3 Da LogP 2.57 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc3[nH]ncc23)c1`
CHEMBL5801102	Q9UJM8	9.00	348.3 Da LogP 2.71 TPSA 111.9	✓ Ro5	✓ Clean	`N#Cc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2F)cc1`
CHEMBL5838689	Q9UJM8	9.00	309.3 Da LogP 1.43 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1cc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cn1`
CHEMBL5839087	Q9UJM8	9.00	323.3 Da LogP 2.83 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccccc2)c(F)c1`
CHEMBL5846042	Q9UJM8	9.00	320.3 Da LogP 2.40 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)ccn1`
CHEMBL5850203	Q9UJM8	9.00	339.7 Da LogP 3.35 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc(Cl)c2)c1`
CHEMBL5854222	Q9UJM8	9.00	320.3 Da LogP 2.40 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1ccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cn1`
CHEMBL5864315	Q9UJM8	9.00	345.3 Da LogP 2.57 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc3[nH]ncc3c2)c1`
CHEMBL5952776	Q9UJM8	9.00	323.3 Da LogP 2.83 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(F)c(C#Cc2ccccc2)c1`
CHEMBL5954178	Q9UJM8	9.00	336.3 Da LogP 1.39 TPSA 110.1	✓ Ro5	✓ Clean	`Cn1ccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cc1=O`
CHEMBL5959206	Q9UJM8	9.00	345.3 Da LogP 2.57 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc3[nH]ncc3c2)cc1`
CHEMBL5968915	Q9UJM8	9.00	348.3 Da LogP 2.71 TPSA 111.9	✓ Ro5	✓ Clean	`N#Cc1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2F)c1`
CHEMBL5973858	Q9UJM8	9.00	345.3 Da LogP 2.57 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc3cn[nH]c3c2)c1`
CHEMBL5985259	Q9UJM8	9.00	348.3 Da LogP 2.71 TPSA 111.9	✓ Ro5	✓ Clean	`N#Cc1ccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2F)cc1`
CHEMBL5994255	Q9UJM8	9.00	319.3 Da LogP 3.00 TPSA 88.1	✓ Ro5	✓ Clean	`Cc1ccc(Oc2[nH]nnc2C(=O)O)cc1C#Cc1ccccc1`
CHEMBL6006430	Q9UJM8	9.00	323.3 Da LogP 2.83 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc(F)cc2)cc1`
CHEMBL4861379	Q9UJM8	8.96	749.8 Da LogP 5.80 TPSA 207.0	3 viol.	✓ Clean	`NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Sc5nn[nH…`
CHEMBL5753348	Q9UJM8	8.70	401.4 Da LogP 2.24 TPSA 122.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2…`
CHEMBL5755685	Q9UJM8	8.70	339.7 Da LogP 3.35 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc(Cl)cc2)c1`
CHEMBL5756785	Q9UJM8	8.70	312.3 Da LogP 2.15 TPSA 101.0	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2nccs2)c1`
CHEMBL5757823	Q9UJM8	8.70	345.3 Da LogP 2.57 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc3cn[nH]c3c2)cc1`
CHEMBL5806146	Q9UJM8	8.70	359.3 Da LogP 2.58 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1ncc2cccc(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)c21`
CHEMBL5814643	Q9UJM8	8.70	359.3 Da LogP 2.58 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1ncc2ccc(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)cc21`
CHEMBL5823871	Q9UJM8	8.70	323.3 Da LogP 2.83 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cc(F)cc(C#Cc2ccccc2)c1`
CHEMBL5835259	Q9UJM8	8.70	359.3 Da LogP 2.58 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1ncc2cc(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)ccc21`
CHEMBL5839502	Q9UJM8	8.70	323.3 Da LogP 2.83 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc(F)c2)c1`
CHEMBL5844750	Q9UJM8	8.70	359.3 Da LogP 2.58 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1ncc2cc(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)ccc21`
CHEMBL5854368	Q9UJM8	8.70	359.3 Da LogP 2.58 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1ncc2ccc(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)cc21`
CHEMBL5920613	Q9UJM8	8.70	359.3 Da LogP 2.58 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1ncc2cccc(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)c21`
CHEMBL5941699	Q9UJM8	8.70	359.3 Da LogP 2.58 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1ncc2c(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)cccc21`
CHEMBL5947976	Q9UJM8	8.70	373.3 Da LogP 3.71 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C(F)(F)F)c(C#Cc2ccccc2)c1`
CHEMBL5962104	Q9UJM8	8.70	348.3 Da LogP 2.71 TPSA 111.9	✓ Ro5	✓ Clean	`N#Cc1cccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2F)c1`
CHEMBL5978848	Q9UJM8	8.70	281.3 Da LogP 2.99 TPSA 69.3	✓ Ro5	✓ Clean	`c1cc(Oc2cnn[nH]2)cc(-c2ccc3c(c2)OCO3)c1`
CHEMBL5984508	Q9UJM8	8.70	345.3 Da LogP 2.57 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc3[nH]ncc23)cc1`
CHEMBL6001061	Q9UJM8	8.70	348.3 Da LogP 2.71 TPSA 111.9	✓ Ro5	✓ Clean	`N#Cc1cccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)c2)c1`
CHEMBL6002960	Q9UJM8	8.70	401.4 Da LogP 2.24 TPSA 122.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2…`
CHEMBL6033494	Q9UJM8	8.70	401.4 Da LogP 2.24 TPSA 122.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2F…`
CHEMBL6037542	Q9UJM8	8.70	401.4 Da LogP 2.24 TPSA 122.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2F…`
CHEMBL6046125	Q9UJM8	8.70	336.3 Da LogP 1.39 TPSA 110.1	✓ Ro5	✓ Clean	`Cn1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cc1=O`
CHEMBL6051541	Q9UJM8	8.70	335.3 Da LogP 2.70 TPSA 97.3	✓ Ro5	✓ Clean	`COc1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)c1`
CHEMBL6055355	Q9UJM8	8.70	336.3 Da LogP 1.39 TPSA 110.1	✓ Ro5	✓ Clean	`Cn1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)ccc1=O`
CHEMBL5743261	Q9UJM8	8.52	306.3 Da LogP 2.09 TPSA 101.0	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccncc2)c1`
CHEMBL5750950	Q9UJM8	8.52	359.3 Da LogP 2.58 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1ncc2c(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)cccc21`
CHEMBL5751458	Q9UJM8	8.52	367.3 Da LogP 2.53 TPSA 125.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)c2)c…`
CHEMBL5774638	Q9UJM8	8.52	306.3 Da LogP 2.09 TPSA 101.0	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccnc2)c1`
CHEMBL5816289	Q9UJM8	8.52	306.3 Da LogP 2.09 TPSA 101.0	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccnc2)cc1`
CHEMBL5843855	Q9UJM8	8.52	306.3 Da LogP 2.09 TPSA 101.0	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccccn2)c1`
CHEMBL5851208	Q9UJM8	8.52	336.3 Da LogP 2.10 TPSA 110.2	✓ Ro5	✓ Clean	`COc1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)ccn1`
CHEMBL5875394	Q9UJM8	8.52	307.3 Da LogP 1.48 TPSA 113.9	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccnn2)c1`
CHEMBL5884395	Q9UJM8	8.52	320.3 Da LogP 2.40 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)ccn1`
CHEMBL5944532	Q9UJM8	8.52	325.4 Da LogP 3.62 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#CCC2CCCCC2)c1`
CHEMBL5953250	Q9UJM8	8.52	336.3 Da LogP 2.10 TPSA 110.2	✓ Ro5	✓ Clean	`COc1cc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)ccn1`
CHEMBL5975526	Q9UJM8	8.52	320.3 Da LogP 2.40 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cn1`
CHEMBL5978124	Q9UJM8	8.52	306.2 Da LogP 4.57 TPSA 50.8	✓ Ro5	✓ Clean	`Clc1cc(Cl)cc(-c2cccc(Oc3cnn[nH]3)c2)c1`
CHEMBL5979221	Q9UJM8	8.52	337.3 Da LogP 3.03 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#CCc2ccc(F)cc2)cc1`
CHEMBL5996587	Q9UJM8	8.52	383.4 Da LogP 2.10 TPSA 122.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)…`
CHEMBL6014903	Q9UJM8	8.52	401.4 Da LogP 2.24 TPSA 122.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O…`
CHEMBL6036181	Q9UJM8	8.52	383.4 Da LogP 2.10 TPSA 122.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2…`
CHEMBL6051146	Q9UJM8	8.52	336.3 Da LogP 2.10 TPSA 110.2	✓ Ro5	✓ Clean	`COc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cn1`
CHEMBL6052877	Q9UJM8	8.52	348.3 Da LogP 2.71 TPSA 111.9	✓ Ro5	✓ Clean	`N#Cc1ccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)c2)cc1`
CHEMBL6053570	Q9UJM8	8.52	320.3 Da LogP 2.40 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)n1`
CHEMBL4847068	Q9UJM8	8.44	717.7 Da LogP 5.31 TPSA 207.0	2 viol.	✓ Clean	`NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(-c5nn[nH…`
CHEMBL5788143	Q9UJM8	8.40	335.3 Da LogP 2.70 TPSA 97.3	✓ Ro5	✓ Clean	`COc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cc1`
CHEMBL5810319	Q9UJM8	8.40	185.2 Da LogP 1.58 TPSA 50.8	✓ Ro5	✓ Clean	`C#Cc1ccc(Oc2cnn[nH]2)cc1`
CHEMBL5820011	Q9UJM8	8.40	307.3 Da LogP 1.48 TPSA 113.9	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cnccn2)c1`
CHEMBL5828943	Q9UJM8	8.40	306.3 Da LogP 2.09 TPSA 101.0	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccncc2)cc1`
CHEMBL5831679	Q9UJM8	8.40	335.3 Da LogP 2.70 TPSA 97.3	✓ Ro5	✓ Clean	`COc1cccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)c1`
CHEMBL5859876	Q9UJM8	8.40	309.3 Da LogP 1.43 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cn1`
CHEMBL5866917	Q9UJM8	8.40	281.3 Da LogP 2.99 TPSA 69.3	✓ Ro5	✓ Clean	`c1cc(-c2ccc3c(c2)OCO3)ccc1Oc1cnn[nH]1`
CHEMBL5878824	Q9UJM8	8.40	345.3 Da LogP 2.57 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc3cn[nH]c23)c1`
CHEMBL5888439	Q9UJM8	8.40	311.3 Da LogP 3.23 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#CCC2CCCC2)c1`
CHEMBL5906212	Q9UJM8	8.40	323.3 Da LogP 2.83 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cc(C#Cc2ccccc2)ccc1F`
CHEMBL5954186	Q9UJM8	8.40	307.3 Da LogP 1.48 TPSA 113.9	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccnn2)cc1`
CHEMBL5974421	Q9UJM8	8.40	339.7 Da LogP 3.35 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(Cl)c(C#Cc2ccccc2)c1`
CHEMBL5992553	Q9UJM8	8.40	309.3 Da LogP 1.43 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1nccc1C#Cc1cccc(Oc2[nH]nnc2C(=O)O)c1`
CHEMBL5744157	Q9UJM8	8.30	309.3 Da LogP 1.43 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1nccc1C#Cc1ccc(Oc2[nH]nnc2C(=O)O)cc1`
CHEMBL5801662	Q9UJM8	8.30	339.2 Da LogP 4.30 TPSA 60.0	✓ Ro5	✓ Clean	`Fc1cc(-c2ccc(Oc3cnn[nH]3)cc2)ccc1OC(F)(F)F`
CHEMBL5805975	Q9UJM8	8.30	323.3 Da LogP 2.83 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccccc2)cc1F`
CHEMBL5822945	Q9UJM8	8.30	336.3 Da LogP 2.10 TPSA 110.2	✓ Ro5	✓ Clean	`COc1ccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cn1`
CHEMBL5838670	Q9UJM8	8.30	320.3 Da LogP 2.40 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)n1`
CHEMBL5866960	Q9UJM8	8.30	319.3 Da LogP 2.89 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#CCc2ccccc2)c1`
CHEMBL5879599	Q9UJM8	8.30	309.3 Da LogP 1.43 TPSA 105.9	✓ Ro5	✓ Clean	`Cn1ccnc1C#Cc1cccc(Oc2[nH]nnc2C(=O)O)c1`
CHEMBL5938881	Q9UJM8	8.30	345.3 Da LogP 2.57 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc3cn[nH]c23)cc1`
CHEMBL5998510	Q9UJM8	8.30	401.4 Da LogP 2.24 TPSA 122.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)…`
CHEMBL6000579	Q9UJM8	8.30	319.3 Da LogP 2.89 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#CCc2ccccc2)cc1`
CHEMBL6013933	Q9UJM8	8.30	337.3 Da LogP 3.03 TPSA 88.1	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#CCc2ccc(F)cc2)c1`
CHEMBL6060494	Q9UJM8	8.30	316.2 Da LogP 4.03 TPSA 50.8	✓ Ro5	✓ Clean	`Brc1ccc(-c2ccc(Oc3cnn[nH]3)cc2)cc1`
CHEMBL5827792	Q9UJM8	8.22	299.4 Da LogP 2.81 TPSA 78.9	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Sc1ccc(C#CCC2CC2)cc1`
CHEMBL5889788	Q9UJM8	8.22	307.3 Da LogP 1.48 TPSA 113.9	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ncccn2)c1`
CHEMBL5891518	Q9UJM8	8.22	295.3 Da LogP 1.42 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cn[nH]c2)c1`
CHEMBL5952692	Q9UJM8	8.22	295.3 Da LogP 1.42 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cn[nH]c2)cc1`
CHEMBL5960547	Q9UJM8	8.22	306.2 Da LogP 4.57 TPSA 50.8	✓ Ro5	✓ Clean	`Clc1ccc(-c2cccc(Oc3cnn[nH]3)c2)cc1Cl`
CHEMBL5987539	Q9UJM8	8.22	383.4 Da LogP 2.10 TPSA 122.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2…`
CHEMBL6021462	Q9UJM8	8.22	299.4 Da LogP 2.81 TPSA 78.9	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Sc1cccc(C#CCC2CC2)c1`
CHEMBL5756794	Q9UJM8	8.15	307.3 Da LogP 1.48 TPSA 113.9	✓ Ro5	✓ Clean	`O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cnccn2)cc1`

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
ZINC100053689	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC100053691	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC14278032	1.000	272.4 Da LogP 4.52 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[C@@H](O)C(=O)O`
ZINC14278035	1.000	272.4 Da LogP 4.52 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[C@H](O)C(=O)O`
ZINC1501015302	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC1538404	1.000	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@H](O)C(=O)O`
ZINC1671060	1.000	216.3 Da LogP 2.96 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@@H](O)C(=O)O`
ZINC2036092	1.000	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@@H](O)C(=O)O`
ZINC2039285652	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285653	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2043222	1.000	216.3 Da LogP 2.96 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](O)C(=O)O`
ZINC2053493146	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493147	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493149	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2386506	1.000	202.2 Da LogP 1.22 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)C(F)(F)c1ccccc1`
ZINC238809244	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC238809245	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC252695223	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695225	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC2558057	1.000	202.3 Da LogP 2.57 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](O)C(=O)O`
ZINC2558058	1.000	230.3 Da LogP 3.35 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](O)C(=O)O`
ZINC33874414	1.000	344.2 Da LogP 3.04 TPSA 66.4	✓ Ro5	✓ Clean	`O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O`
ZINC344894	1.000	232.2 Da LogP 2.16 TPSA 87.7	✓ Ro5	✓ Clean	`O=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1`
ZINC4334626	1.000	202.2 Da LogP 1.22 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)C(F)(F)c1ccccc1`
ZINC58649715	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC62240558	1.000	230.3 Da LogP 3.35 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@@H](O)C(=O)O`
ZINC62241059	1.000	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[C@H](O)C(=O)O`
ZINC62241066	1.000	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[C@@H](O)C(=O)O`
ZINC66157001	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC70669940	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669941	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669942	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC77311968	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…`
ZINC83433913	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC86002923	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC95625998	1.000	202.3 Da LogP 2.57 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)C(=O)O`
ZINC3269660	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC1672966	0.813	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC14880350	0.811	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…`
ZINC71788565	0.811	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…`
ZINC85590883	0.811	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	0.811	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`

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.