FAIRMol

OHD_TB2020_33

ID 1012

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: O=c1n(Cc2nc3ccc(F)nc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC1CCOCC1

Formula: C23H22Cl2FN5O2 | MW: 490.3660000000004

LogP: 4.432700000000004 | TPSA: 77.73

HBA/HBD: 4/1 | RotB: 6

InChIKey: HOZIWBOPQPXPRF-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Pyridine Clear highlight

Bio motif

Pyranose sugar H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic

Functional group

Chlorine ×2 Fluorine Ether

Ring system

Benzene Pyridine Imidazole Tetrahydropyran
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.792265-
DOCK_BASE_INTER_RANK-1.095750-
DOCK_BASE_INTER_RANK-0.734653-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK6.282089-
DOCK_FINAL_RANK6.294105-
DOCK_FINAL_RANK3.822828-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
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:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.695722-
DOCK_MAX_CLASH_OVERLAP0.690108-
DOCK_MAX_CLASH_OVERLAP0.690050-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK5.029113-
DOCK_PRE_RANK5.159938-
DOCK_PRE_RANK3.329072-
DOCK_PRIMARY_POSE_ID6687-
DOCK_PRIMARY_POSE_ID13038-
DOCK_PRIMARY_POSE_ID15374-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_SCAFFOLDO=c1n(Cc2nc3cccnc3[nH]2)cc(Cc2ccccc2)n1CC1CCOCC1-
DOCK_SCAFFOLDO=c1n(Cc2nc3ncccc3[nH]2)cc(Cc2ccccc2)n1CC1CCOCC1-
DOCK_SCAFFOLDO=c1n(Cc2nc3ncccc3[nH]2)cc(Cc2ccccc2)n1CC1CCOCC1-
DOCK_SCORE-24.199700-
DOCK_SCORE-33.370600-
DOCK_SCORE-24.314400-
DOCK_SCORE_INTER-26.144800-
DOCK_SCORE_INTER-36.159700-
DOCK_SCORE_INTER-24.243600-
DOCK_SCORE_INTER_KCAL-6.244581-
DOCK_SCORE_INTER_KCAL-8.636600-
DOCK_SCORE_INTER_KCAL-5.790487-
DOCK_SCORE_INTER_NORM-0.792265-
DOCK_SCORE_INTER_NORM-1.095750-
DOCK_SCORE_INTER_NORM-0.734653-
DOCK_SCORE_INTRA1.945040-
DOCK_SCORE_INTRA2.789190-
DOCK_SCORE_INTRA-0.070794-
DOCK_SCORE_INTRA_KCAL0.464565-
DOCK_SCORE_INTRA_KCAL0.666187-
DOCK_SCORE_INTRA_KCAL-0.016909-
DOCK_SCORE_INTRA_NORM0.058941-
DOCK_SCORE_INTRA_NORM0.084521-
DOCK_SCORE_INTRA_NORM-0.002145-
DOCK_SCORE_KCAL-5.780002-
DOCK_SCORE_KCAL-7.970434-
DOCK_SCORE_KCAL-5.807397-
DOCK_SCORE_NORM-0.733325-
DOCK_SCORE_NORM-1.011230-
DOCK_SCORE_NORM-0.736799-
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_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FORMULAC23H22Cl2FN5O2-
DOCK_SOURCE_FORMULAC23H22Cl2FN5O2-
DOCK_SOURCE_FORMULAC23H22Cl2FN5O2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.432700-
DOCK_SOURCE_LOGP4.432700-
DOCK_SOURCE_LOGP4.432700-
DOCK_SOURCE_MW490.366000-
DOCK_SOURCE_MW490.366000-
DOCK_SOURCE_MW490.366000-
DOCK_SOURCE_NAMEOHD_TB2020_33-
DOCK_SOURCE_NAMEOHD_TB2020_33-
DOCK_SOURCE_NAMEOHD_TB2020_33-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA77.730000-
DOCK_SOURCE_TPSA77.730000-
DOCK_SOURCE_TPSA77.730000-
DOCK_STRAIN_DELTA32.882920-
DOCK_STRAIN_DELTA30.902787-
DOCK_STRAIN_DELTA20.229270-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT09-
EXACT_MASS489.113458524Da
FORMULAC23H22Cl2FN5O2-
HBA4-
HBD1-
LOGP4.432700000000004-
MOL_WEIGHT490.3660000000004g/mol
QED_SCORE0.40595044503343564-
ROTATABLE_BONDS6-
TPSA77.73A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T09 T09 dockmulti_91311c650f2e_T09 2
native pose available
 3.822828461293625 -24.3144 18 0.86 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 1
native pose available
 6.282088538087307 -24.1997 13 0.68 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 3
native pose available
 6.2941048737512935 -33.3706 15 0.79 - Best pose
T09 — T09 2 poses · report dockmulti_91311c650f2e_T09
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
177 3.822828461293625 -0.734653 -24.3144 1 19 18 0.86 0.14 0.17 0.17 - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 20.2 Open pose
178 5.4386647039687634 -0.753513 -21.6708 4 17 13 0.62 0.14 0.17 0.17 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 27.7 Open pose
T04 — T04 1 poses · report dockmulti_91311c650f2e_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
100 6.282088538087307 -0.792265 -24.1997 1 14 13 0.68 0.17 0.20 0.20 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 32.9 Open pose
T08 — T08 3 poses · report dockmulti_91311c650f2e_T08
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
185 6.2941048737512935 -1.09575 -33.3706 4 19 15 0.79 0.17 0.20 0.20 - no geometry warning; 11 clashes; 13 protein contact clashes; high strain Δ 30.9 Open pose
184 5.35807913779251 -0.909823 -29.0593 0 18 17 0.89 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 20.0 Open pose
186 5.621883691781193 -0.897789 -28.3968 3 19 15 0.79 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 26.7 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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