Protein profile

KP13_02089

Alkaline phosphatase

Genome: KpKP13

Gene: phoA AHE46091.1 Structure source: Experimental + ColabFold UniProt A0A0H3GK94

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Amino acids 476

Annotations 5

Features 32

PDB binders 7

Druggability 0.23

Overview

Basic information about this protein and its source genome.

Accession: KP13_02089
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: phoA AHE46091.1
Status: annotated
Amino acids: 476
Structure source: Experimental + ColabFold

3.1.3.1

GO:0016791 Catalysis of the hydrolysis of a phosphoric monoester, releasing a phosphate. GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria). GO:0004035 Catalysis of the reaction: a phosphate monoester + H2O = an alcohol + phosphate, with an alkaline pH optimum. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.362
Human E-value: 2.72e-29
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 94.33

Selected Druggability evidence

PDB experimental structure

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 0.23

Structure 7TM9

Pocket Pocket 2

P2Rank 0.244

Structure 7TM9

Pocket Pocket 1

ColabFold model

FPocket 0.689 · Pocket 2

P2Rank 0.389 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 116 / 4744 genomes with a hit

Normalized 0.024

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

3.1.3.1

Gene Ontology (GO)

GO:0016791 Catalysis of the hydrolysis of a phosphoric monoester, releasing a phosphate.
GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).
GO:0004035 Catalysis of the reaction: a phosphate monoester + H2O = an alcohol + phosphate, with an alkaline pH optimum.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

32 records

Show feature table

Start	End	DB	Term	Name
42	475	SUPERFAMILY	SSF53649	Alkaline phosphatase-like
42	475	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
27	476	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
29	474	PANTHER	PTHR11596	ALKALINE PHOSPHATASE
29	474	InterPro	IPR001952	Alkaline phosphatase
1	7	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
163	183	PRINTS	PR00113	Alkaline phosphatase signature
163	183	InterPro	IPR001952	Alkaline phosphatase
325	354	PRINTS	PR00113	Alkaline phosphatase signature
325	354	InterPro	IPR001952	Alkaline phosphatase
126	141	PRINTS	PR00113	Alkaline phosphatase signature
126	141	InterPro	IPR001952	Alkaline phosphatase
69	89	PRINTS	PR00113	Alkaline phosphatase signature
69	89	InterPro	IPR001952	Alkaline phosphatase
226	236	PRINTS	PR00113	Alkaline phosphatase signature
226	236	InterPro	IPR001952	Alkaline phosphatase
20	26	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
70	473	CDD	cd16012	ALP
70	473	InterPro	IPR001952	Alkaline phosphatase
1	26	Phobius	SIGNAL_PEPTIDE	Signal peptide region
28	476	FunFam	G3DSA:3.40.720.10:FF:000040	Alkaline phosphatase
1	26	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	26	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
28	476	Gene3D	G3DSA:3.40.720.10	Alkaline Phosphatase, subunit A
28	476	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
69	436	Pfam	PF00245	Alkaline phosphatase
69	436	InterPro	IPR001952	Alkaline phosphatase
70	476	SMART	SM00098	alk_phosph_2
70	476	InterPro	IPR001952	Alkaline phosphatase
8	19	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
126	134	ProSitePatterns	PS00123	Alkaline phosphatase active site.
126	134	InterPro	IPR018299	Alkaline phosphatase, active site

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

1 + 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 7TM9	X-ray	1.95 Å	A,B,C,D,E,F,G,H	95.8% 21-476	PDBe RCSB PDBj File	Viewing
ColabFold KP13_02089	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
151				0.326

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	82.21	0.994
2	54.26	0.984
3	33.59	0.947
4	32.55	0.944
5	20.02	0.849

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				0.689

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	6.03	0.298
2	2.25	0.056
3	0.88	0.004

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.

84 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
4NP	4KJG	P15693	219.1 Da LogP 1.07 TPSA 109.9	✓ Ro5	✓ Clean	`c1cc(ccc1[N+](=O)[O-])OP(=O)(O)O`
AF3	1KHJ	P00634	84.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`F[Al](F)F`
HAI	6T26	Q93P54	100.2 Da LogP 0.56 TPSA 27.6	✓ Ro5	✓ Clean	`C1CCC(CC1)[NH3+]`
MMQ	1EW9	P00634	126.1 Da LogP -1.21 TPSA 63.2	✓ Ro5	✓ Clean	`C(P(=O)([O-])[O-])S`
NPO	3MK0	P05187	139.1 Da LogP 1.30 TPSA 63.4	✓ Ro5	✓ Clean	`c1cc(ccc1[N+](=O)[O-])O`
PAE	1EW8	P00634	140.0 Da LogP -0.75 TPSA 94.8	✓ Ro5	✓ Clean	`C(C(=O)O)P(=O)(O)O`
WO4	5C66	P00634	247.8 Da LogP -2.62 TPSA 80.3	✓ Ro5	✓ Clean	`[O-][W](=O)(=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
CHEMBL5173145	P05187	7.50	514.4 Da LogP 5.39 TPSA 117.5	2 viol.	✓ Clean	`COc1c(Cl)cc(-c2cccc(C[C@@H](NC(=O)c3cc(-c4ccc(C…`
CHEMBL559431	P10696	7.22	441.7 Da LogP 6.13 TPSA 30.5	1 viol.	✓ Clean	`CO[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@…`
CHEMBL5820397	P10696	7.22	510.8 Da LogP 5.53 TPSA 58.6	2 viol.	✓ Clean	`CC(=O)NCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=…`
CHEMBL5874649	P10696	7.22	709.0 Da LogP 8.86 TPSA 77.1	2 viol.	✓ Clean	`CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](OC(=O)CNCc5…`
CHEMBL5893768	P10696	7.22	561.8 Da LogP 7.52 TPSA 59.0	2 viol.	✓ Clean	`CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]4…`
CHEMBL6055533	P10696	7.22	561.8 Da LogP 7.52 TPSA 59.0	2 viol.	✓ Clean	`CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43…`
CHEMBL1302272	P10696	6.69	298.8 Da LogP 3.66 TPSA 41.5	✓ Ro5	✓ Clean	`Cc1ccc(C2CC(c3ccc(Cl)cc3)=NNC2=O)cc1`
CHEMBL1734721	P10696	6.43	296.3 Da LogP 2.22 TPSA 81.6	✓ Ro5	Alert	`O=C1Nc2ccccc2/C1=C\NCCc1ccc(O)c(O)c1`
CHEMBL1336276	P10696	6.34	433.5 Da LogP 1.83 TPSA 101.6	✓ Ro5	✓ Clean	`O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1cc…`
CHEMBL1300370	P10696	6.26	332.2 Da LogP 2.56 TPSA 62.4	✓ Ro5	✓ Clean	`O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2`
CHEMBL592869	P10696	6.22	290.3 Da LogP 2.48 TPSA 83.3	✓ Ro5	Alert	`Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1`
CHEMBL1476029	P10696	6.18	293.3 Da LogP 4.65 TPSA 70.1	✓ Ro5	Alert	`C=CCn1c(O)c(N=Nc2ccccc2O)c2ccccc21`
CHEMBL1505198	P10696	6.14	293.3 Da LogP 2.38 TPSA 53.6	✓ Ro5	✓ Clean	`C=CCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21`
CHEMBL5171390	P05187	—	587.0 Da LogP 5.18 TPSA 132.0	2 viol.	✓ Clean	`CC(C)(C)OC(=O)n1c(-c2ccccc2C[C@@H](NC(=O)c2cnc3…`
CHEMBL5173448	P05187	—	530.9 Da LogP 5.57 TPSA 95.5	2 viol.	✓ Clean	`Cc1ccc2c(c1)NC(=O)C2CC(=O)N[C@@H](Cc1ccc(-c2ccc…`
CHEMBL5175183	P05187	—	752.0 Da LogP 1.93 TPSA 226.1	2 viol.	✓ Clean	`C[C@@H]1CCC[C@H](C)N1CCC(=O)N[C@@H](CCC(=O)N[C@…`
CHEMBL5179108	P05187	—	587.0 Da LogP 5.18 TPSA 132.0	2 viol.	✓ Clean	`CC(C)(C)OC(=O)n1c(-c2ccccc2C[C@H](NC(=O)c2cnc3c…`
CHEMBL5183101	P05187	—	552.4 Da LogP 3.40 TPSA 125.4	1 viol.	✓ Clean	`Cc1ccc(NC(=O)NCC#Cc2ccc(C[C@@H](NC(=O)c3nn(C)c(…`
CHEMBL5185903	P05187	—	688.7 Da LogP 3.06 TPSA 233.1	2 viol.	Alert	`Cc1cc(-c2cnccn2)ccc1NC(=O)[C@@H](CCC(N)=O)n1cc(…`
CHEMBL5186116	P05187	—	552.4 Da LogP 3.40 TPSA 125.4	1 viol.	✓ Clean	`Cc1ccc(NC(=O)NCC#Cc2ccc(C[C@H](NC(=O)c3nn(C)c(C…`
CHEMBL5187220	P05187	—	688.7 Da LogP 4.09 TPSA 216.6	2 viol.	Alert	`NC(=O)CC[C@@H](C(=O)Nc1cccc(Oc2ccccc2)c1)n1cc(C…`
CHEMBL5190490	P05187	—	688.7 Da LogP 4.09 TPSA 216.6	2 viol.	Alert	`NC(=O)CC[C@H](C(=O)Nc1cccc(Oc2ccccc2)c1)n1cc(CN…`
CHEMBL5198097	P05187	—	545.0 Da LogP 5.66 TPSA 84.5	2 viol.	✓ Clean	`COC(=O)[C@H](Cc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1)N…`
CHEMBL5199784	P05187	—	688.7 Da LogP 3.06 TPSA 233.1	2 viol.	Alert	`Cc1cc(-c2cnccn2)ccc1NC(=O)[C@H](CCC(N)=O)n1cc(C…`
CHEMBL5200679	P05187	—	514.4 Da LogP 5.39 TPSA 117.5	2 viol.	✓ Clean	`COc1c(Cl)cc(-c2cccc(C[C@H](NC(=O)c3cc(-c4ccc(C)…`
CHEMBL5203638	P05187	—	679.9 Da LogP 1.70 TPSA 188.8	2 viol.	✓ Clean	`C[C@@H]1CCC[C@H](C)N1CCC(=O)N[C@@H](CCC(=O)NCC(…`
STL	P10696	—	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`c1cc(ccc1\C=C\c2cc(cc(c2)O)O)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
ZINC111949	1.000	290.3 Da LogP 2.48 TPSA 83.3	✓ Ro5	Alert	`Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1`
ZINC12353732	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1`
ZINC13756545	1.000	296.3 Da LogP 2.22 TPSA 81.6	✓ Ro5	Alert	`O=C1Nc2ccccc2/C1=C\NCCc1ccc(O)c(O)c1`
ZINC1397695	1.000	298.8 Da LogP 3.66 TPSA 41.5	✓ Ro5	✓ Clean	`Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NNC2=O)cc1`
ZINC1397696	1.000	298.8 Da LogP 3.66 TPSA 41.5	✓ Ro5	✓ Clean	`Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NNC2=O)cc1`
ZINC1397833	1.000	298.8 Da LogP 3.66 TPSA 41.5	✓ Ro5	✓ Clean	`Cc1ccc(C2=NNC(=O)[C@@H](c3ccc(Cl)cc3)C2)cc1`
ZINC1397834	1.000	298.8 Da LogP 3.66 TPSA 41.5	✓ Ro5	✓ Clean	`Cc1ccc(C2=NNC(=O)[C@H](c3ccc(Cl)cc3)C2)cc1`
ZINC1529638	1.000	219.1 Da LogP 1.07 TPSA 109.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1`
ZINC1857524289	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1`
ZINC2297318797	1.000	296.3 Da LogP 2.22 TPSA 81.6	✓ Ro5	Alert	`O=C1Nc2ccccc2C1=CNCCc1ccc(O)c(O)c1`
ZINC3416064	1.000	332.2 Da LogP 2.56 TPSA 62.4	✓ Ro5	✓ Clean	`O=C1Nc2ccc(Br)cc2[C@]12NNc1ccccc1O2`
ZINC3416066	1.000	332.2 Da LogP 2.56 TPSA 62.4	✓ Ro5	✓ Clean	`O=C1Nc2ccc(Br)cc2[C@@]12NNc1ccccc1O2`
ZINC6787	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1`
ZINC5794817	0.861	278.4 Da LogP 3.31 TPSA 41.5	✓ Ro5	✓ Clean	`Cc1ccc(C2=NNC(=O)[C@H](c3ccc(C)cc3)C2)cc1`
ZINC5794866	0.861	278.4 Da LogP 3.31 TPSA 41.5	✓ Ro5	✓ Clean	`Cc1ccc(C2=NNC(=O)[C@@H](c3ccc(C)cc3)C2)cc1`
ZINC1397703	0.800	302.7 Da LogP 3.49 TPSA 41.5	✓ Ro5	✓ Clean	`O=C1NN=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(F)cc1`
ZINC1397704	0.800	302.7 Da LogP 3.49 TPSA 41.5	✓ Ro5	✓ Clean	`O=C1NN=C(c2ccc(Cl)cc2)C[C@H]1c1ccc(F)cc1`
ZINC1397707	0.786	326.8 Da LogP 4.47 TPSA 41.5	✓ Ro5	✓ Clean	`CC(C)c1ccc([C@H]2CC(c3ccc(Cl)cc3)=NNC2=O)cc1`
ZINC1397708	0.786	326.8 Da LogP 4.47 TPSA 41.5	✓ Ro5	✓ Clean	`CC(C)c1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NNC2=O)cc1`
ZINC1529745	0.786	340.2 Da LogP 3.06 TPSA 142.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])…`
ZINC1397725	0.780	363.6 Da LogP 4.11 TPSA 41.5	✓ Ro5	✓ Clean	`O=C1NN=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Cl)cc1`
ZINC1397726	0.780	363.6 Da LogP 4.11 TPSA 41.5	✓ Ro5	✓ Clean	`O=C1NN=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1`
ZINC113264413	0.778	317.4 Da LogP 3.98 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O`
ZINC113264415	0.778	317.4 Da LogP 3.98 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O`
ZINC2244337	0.778	241.3 Da LogP 2.31 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O`
ZINC2244338	0.778	241.3 Da LogP 2.31 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O`
ZINC1834294	0.769	252.3 Da LogP -0.40 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](Cc1cccc(C[C@H](N)C(=O)O)c1)C(=O)O`
ZINC1834295	0.769	252.3 Da LogP -0.40 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](Cc1cccc(C[C@@H](N)C(=O)O)c1)C(=O)O`
ZINC1834297	0.769	252.3 Da LogP -0.40 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](Cc1cccc(C[C@@H](N)C(=O)O)c1)C(=O)O`
ZINC9691143	0.769	304.4 Da LogP 2.79 TPSA 83.3	✓ Ro5	Alert	`Cc1nc(SCC(=O)c2ccc(O)c(O)c2)nc(C)c1C`
ZINC1397701	0.767	312.8 Da LogP 3.91 TPSA 41.5	✓ Ro5	✓ Clean	`CCc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NNC2=O)cc1`
ZINC1397702	0.767	312.8 Da LogP 3.91 TPSA 41.5	✓ Ro5	✓ Clean	`CCc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NNC2=O)cc1`
ZINC100463064	0.761	280.3 Da LogP 2.52 TPSA 61.4	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C/NCCc1ccc(O)cc1`
ZINC6231280	0.761	280.3 Da LogP 2.52 TPSA 61.4	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C\NCCc1ccc(O)cc1`
ZINC51331930	0.756	276.3 Da LogP 2.17 TPSA 83.3	✓ Ro5	Alert	`Cc1ccnc(SCC(=O)c2ccc(O)c(O)c2)n1`
ZINC1397705	0.750	298.8 Da LogP 3.66 TPSA 41.5	✓ Ro5	✓ Clean	`Cc1cccc(C2=NNC(=O)[C@@H](c3ccc(Cl)cc3)C2)c1`
ZINC1397706	0.750	298.8 Da LogP 3.66 TPSA 41.5	✓ Ro5	✓ Clean	`Cc1cccc(C2=NNC(=O)[C@H](c3ccc(Cl)cc3)C2)c1`
ZINC1397719	0.738	353.6 Da LogP 4.65 TPSA 41.5	✓ Ro5	✓ Clean	`O=C1NN=C(c2ccc(Cl)c(Cl)c2)C[C@@H]1c1ccc(Cl)cc1`
ZINC1397720	0.738	353.6 Da LogP 4.65 TPSA 41.5	✓ Ro5	✓ Clean	`O=C1NN=C(c2ccc(Cl)c(Cl)c2)C[C@H]1c1ccc(Cl)cc1`
ZINC13319959	0.737	212.2 Da LogP 3.27 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(/C=C\c2ccc(O)cc2)cc1`
ZINC1510311	0.737	212.2 Da LogP 3.27 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2ccc(O)cc2)cc1`
ZINC1875408805	0.737	212.2 Da LogP 3.27 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(C=Cc2ccc(O)cc2)cc1`
ZINC6519844	0.733	217.1 Da LogP 1.79 TPSA 89.7	✓ Ro5	✓ Clean	`C[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1`
ZINC39351856	0.731	328.4 Da LogP 1.26 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)C…`
ZINC11689625	0.729	404.4 Da LogP 2.40 TPSA 89.6	✓ Ro5	✓ Clean	`O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccc(…`
ZINC1403202	0.727	352.7 Da LogP 4.37 TPSA 41.5	✓ Ro5	✓ Clean	`O=C1NN=C(c2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccc(Cl)cc1`
ZINC1403203	0.727	352.7 Da LogP 4.37 TPSA 41.5	✓ Ro5	✓ Clean	`O=C1NN=C(c2ccc(C(F)(F)F)cc2)C[C@H]1c1ccc(Cl)cc1`
ZINC2561081	0.724	269.3 Da LogP 1.87 TPSA 80.4	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O`
ZINC2561082	0.724	269.3 Da LogP 1.87 TPSA 80.4	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O`
ZINC34544488	0.720	230.2 Da LogP 3.41 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2cc(O)cc(F)c2)cc1`

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.