FAIRMol

Z1269163651

ID 1649

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

Formula: C8H17NO5 | MW: 207.226

LogP: -3.262099999999999 | TPSA: 104.39000000000001

HBA/HBD: 6/5 | RotB: 3

InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond acceptor N H-bond donor ×5 Polyol ×2 P-gp efflux flag

Functional group

Alcohol ×5 Tertiary amine

Ring system

Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.824930-
DOCK_BASE_INTER_RANK-2.161910-
DOCK_BASE_INTER_RANK-1.798160-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT2.000000-
DOCK_CLASH_COUNT2.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK0.371012-
DOCK_FINAL_RANK0.983016-
DOCK_FINAL_RANK2.172128-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK1-
DOCK_GEOM_OK1-
DOCK_GEOM_OK1-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.474961-
DOCK_MAX_CLASH_OVERLAP0.474999-
DOCK_MAX_CLASH_OVERLAP0.474975-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.332081-
DOCK_PRE_RANK0.949544-
DOCK_PRE_RANK2.149836-
DOCK_PRIMARY_POSE_ID2689-
DOCK_PRIMARY_POSE_ID4721-
DOCK_PRIMARY_POSE_ID14226-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC1CCNCC1-
DOCK_SCAFFOLDC1CCNCC1-
DOCK_SCAFFOLDC1CCNCC1-
DOCK_SCORE-30.000300-
DOCK_SCORE-34.530100-
DOCK_SCORE-27.436800-
DOCK_SCORE_INTER-25.549100-
DOCK_SCORE_INTER-30.266700-
DOCK_SCORE_INTER-25.174300-
DOCK_SCORE_INTER_KCAL-6.102300-
DOCK_SCORE_INTER_KCAL-7.229080-
DOCK_SCORE_INTER_KCAL-6.012781-
DOCK_SCORE_INTER_NORM-1.824930-
DOCK_SCORE_INTER_NORM-2.161910-
DOCK_SCORE_INTER_NORM-1.798160-
DOCK_SCORE_INTRA-4.451220-
DOCK_SCORE_INTRA-4.263350-
DOCK_SCORE_INTRA-2.262500-
DOCK_SCORE_INTRA_KCAL-1.063156-
DOCK_SCORE_INTRA_KCAL-1.018284-
DOCK_SCORE_INTRA_KCAL-0.540389-
DOCK_SCORE_INTRA_NORM-0.317944-
DOCK_SCORE_INTRA_NORM-0.304525-
DOCK_SCORE_INTRA_NORM-0.161607-
DOCK_SCORE_KCAL-7.165452-
DOCK_SCORE_KCAL-8.247376-
DOCK_SCORE_KCAL-6.553170-
DOCK_SCORE_NORM-2.142880-
DOCK_SCORE_NORM-2.466430-
DOCK_SCORE_NORM-1.959770-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC8H17NO5-
DOCK_SOURCE_FORMULAC8H17NO5-
DOCK_SOURCE_FORMULAC8H17NO5-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS14.000000-
DOCK_SOURCE_HEAVY_ATOMS14.000000-
DOCK_SOURCE_HEAVY_ATOMS14.000000-
DOCK_SOURCE_LOGP-3.262100-
DOCK_SOURCE_LOGP-3.262100-
DOCK_SOURCE_LOGP-3.262100-
DOCK_SOURCE_MW207.226000-
DOCK_SOURCE_MW207.226000-
DOCK_SOURCE_MW207.226000-
DOCK_SOURCE_NAMEZ1269163651-
DOCK_SOURCE_NAMEZ1269163651-
DOCK_SOURCE_NAMEZ1269163651-
DOCK_SOURCE_RINGS1.000000-
DOCK_SOURCE_RINGS1.000000-
DOCK_SOURCE_RINGS1.000000-
DOCK_SOURCE_TPSA104.390000-
DOCK_SOURCE_TPSA104.390000-
DOCK_SOURCE_TPSA104.390000-
DOCK_STRAIN_DELTA28.982128-
DOCK_STRAIN_DELTA25.768945-
DOCK_STRAIN_DELTA17.896997-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT21-
EXACT_MASS207.110672644Da
FORMULAC8H17NO5-
HBA6-
HBD5-
LOGP-3.262099999999999-
MOL_WEIGHT207.226g/mol
QED_SCORE0.3326203956682485-
ROTATABLE_BONDS3-
TPSA104.39000000000001A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T04 T04 selection_import_t04 1
native pose available
 0.37101244232336955 -30.0003 9 0.47 - Best pose
T07 T07 selection_import_t07 1
native pose available
 0.9830157296509761 -34.5301 11 0.58 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.1721279981173005 -27.4368 12 0.86 - Best pose
T04 — T04 1 poses · report selection_import_t04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
656 0.37101244232336955 -1.82493 -30.0003 7 9 9 0.47 0.50 0.40 0.60 - no geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 29.0 Open pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
658 0.9830157296509761 -2.16191 -34.5301 11 11 11 0.58 0.67 0.60 0.60 - no geometry warning; 2 clashes; 2 protein clashes; 2 severe cofactor-context clashes; moderate strain Δ 25.8 Open pose
T21 — T21 1 poses · report selection_import_t21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
668 2.1721279981173005 -1.79816 -27.4368 10 13 12 0.86 0.42 0.56 0.62 - no geometry warning; 2 clashes; 2 protein clashes Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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