FAIRMol

OHD_MAC_24

ID 611

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: Clc1ccc(/C=N/Nc2ncnc3c(Nc4cccc(OCC[NH+]5CCOCC5)c4)ncnc23)cc1

Formula: C25H26ClN8O2+ | MW: 505.9900000000004

LogP: 2.5566999999999993 | TPSA: 110.88000000000001

HBA/HBD: 9/3 | RotB: 9

InChIKey: MGXLIOUELKZIDT-IBBHUPRXSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Chlorine Aryl ether Imine Ether ×2

Ring system

Benzene ×2 Morpholine Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.718143-
DOCK_BASE_INTER_RANK-0.727675-
DOCK_BASE_INTER_RANK-0.713014-
DOCK_BASE_INTER_RANK-0.661665-
DOCK_BASE_INTER_RANK-0.637738-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK3.817072-
DOCK_FINAL_RANK1.477239-
DOCK_FINAL_RANK3.668374-
DOCK_FINAL_RANK3.555536-
DOCK_FINAL_RANK3.954708-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE2881-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.679067-
DOCK_MAX_CLASH_OVERLAP0.680608-
DOCK_MAX_CLASH_OVERLAP0.679074-
DOCK_MAX_CLASH_OVERLAP0.679095-
DOCK_MAX_CLASH_OVERLAP0.679058-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.781726-
DOCK_PRE_RANK1.424032-
DOCK_PRE_RANK3.611612-
DOCK_PRE_RANK3.514575-
DOCK_PRE_RANK3.870063-
DOCK_PRIMARY_POSE_ID432-
DOCK_PRIMARY_POSE_ID1091-
DOCK_PRIMARY_POSE_ID5778-
DOCK_PRIMARY_POSE_ID7118-
DOCK_PRIMARY_POSE_ID11241-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA365;A:ARG228;A:ARG287;A:ARG331;A:FAD501;A:GLY286;A:ILE288;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL366-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCC[NH+]4CCOCC4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCC[NH+]4CCOCC4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCC[NH+]4CCOCC4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCC[NH+]4CCOCC4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCC[NH+]4CCOCC4)c3)ncnc12)c1ccccc1-
DOCK_SCORE-21.753500-
DOCK_SCORE-19.710300-
DOCK_SCORE-19.823500-
DOCK_SCORE-18.611600-
DOCK_SCORE-15.699600-
DOCK_SCORE_INTER-25.853200-
DOCK_SCORE_INTER-26.196300-
DOCK_SCORE_INTER-25.668500-
DOCK_SCORE_INTER-23.819900-
DOCK_SCORE_INTER-22.958600-
DOCK_SCORE_INTER_KCAL-6.174933-
DOCK_SCORE_INTER_KCAL-6.256881-
DOCK_SCORE_INTER_KCAL-6.130819-
DOCK_SCORE_INTER_KCAL-5.689288-
DOCK_SCORE_INTER_KCAL-5.483570-
DOCK_SCORE_INTER_NORM-0.718143-
DOCK_SCORE_INTER_NORM-0.727675-
DOCK_SCORE_INTER_NORM-0.713014-
DOCK_SCORE_INTER_NORM-0.661665-
DOCK_SCORE_INTER_NORM-0.637738-
DOCK_SCORE_INTRA4.093170-
DOCK_SCORE_INTRA6.485980-
DOCK_SCORE_INTRA5.845040-
DOCK_SCORE_INTRA5.208330-
DOCK_SCORE_INTRA7.258090-
DOCK_SCORE_INTRA_KCAL0.977637-
DOCK_SCORE_INTRA_KCAL1.549150-
DOCK_SCORE_INTRA_KCAL1.396064-
DOCK_SCORE_INTRA_KCAL1.243989-
DOCK_SCORE_INTRA_KCAL1.733566-
DOCK_SCORE_INTRA_NORM0.113699-
DOCK_SCORE_INTRA_NORM0.180166-
DOCK_SCORE_INTRA_NORM0.162362-
DOCK_SCORE_INTRA_NORM0.144676-
DOCK_SCORE_INTRA_NORM0.201614-
DOCK_SCORE_KCAL-5.195736-
DOCK_SCORE_KCAL-4.707726-
DOCK_SCORE_KCAL-4.734764-
DOCK_SCORE_KCAL-4.445306-
DOCK_SCORE_KCAL-3.749787-
DOCK_SCORE_NORM-0.604265-
DOCK_SCORE_NORM-0.547509-
DOCK_SCORE_NORM-0.550652-
DOCK_SCORE_NORM-0.516989-
DOCK_SCORE_NORM-0.436100-
DOCK_SCORE_RESTR0.006446-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000878-
DOCK_SCORE_RESTR_NORM0.000179-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000024-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H26ClN8O2+-
DOCK_SOURCE_FORMULAC25H26ClN8O2+-
DOCK_SOURCE_FORMULAC25H26ClN8O2+-
DOCK_SOURCE_FORMULAC25H26ClN8O2+-
DOCK_SOURCE_FORMULAC25H26ClN8O2+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP2.556700-
DOCK_SOURCE_LOGP2.556700-
DOCK_SOURCE_LOGP2.556700-
DOCK_SOURCE_LOGP2.556700-
DOCK_SOURCE_LOGP2.556700-
DOCK_SOURCE_MW505.990000-
DOCK_SOURCE_MW505.990000-
DOCK_SOURCE_MW505.990000-
DOCK_SOURCE_MW505.990000-
DOCK_SOURCE_MW505.990000-
DOCK_SOURCE_NAMEOHD_MAC_24-
DOCK_SOURCE_NAMEOHD_MAC_24-
DOCK_SOURCE_NAMEOHD_MAC_24-
DOCK_SOURCE_NAMEOHD_MAC_24-
DOCK_SOURCE_NAMEOHD_MAC_24-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA110.880000-
DOCK_SOURCE_TPSA110.880000-
DOCK_SOURCE_TPSA110.880000-
DOCK_SOURCE_TPSA110.880000-
DOCK_SOURCE_TPSA110.880000-
DOCK_STRAIN_DELTA26.906625-
DOCK_STRAIN_DELTA36.322960-
DOCK_STRAIN_DELTA37.988688-
DOCK_STRAIN_DELTA30.106688-
DOCK_STRAIN_DELTA49.828216-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT17-
EXACT_MASS505.18617617209003Da
FORMULAC25H26ClN8O2+-
HBA9-
HBD3-
LOGP2.5566999999999993-
MOL_WEIGHT505.9900000000004g/mol
QED_SCORE0.23500305121513515-
ROTATABLE_BONDS9-
TPSA110.88000000000001A^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
T02 T02 selection_import_t02 1
native pose available
 1.4772393418466514 -19.7103 16 0.76 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.5555355175645533 -18.6116 13 0.72 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.6683736478958884 -19.8235 16 0.76 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.8170719094493064 -21.7535 13 0.62 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.9547081171645138 -15.6996 11 0.92 - Best pose
T02 — T02 1 poses · report selection_import_t02
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
413 1.4772393418466514 -0.727675 -19.7103 2 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 36.3 Open pose
T11 — T11 1 poses · report selection_import_t11
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
344 3.5555355175645533 -0.661665 -18.6116 4 16 13 0.72 0.60 0.60 0.75 - no geometry warning; 19 clashes; 1 protein clash; high strain Δ 30.1 Open pose
T09 — T09 1 poses · report selection_import_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
360 3.6683736478958884 -0.713014 -19.8235 3 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 38.0 Open pose
T01 — T01 1 poses · report selection_import_t01
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
432 3.8170719094493064 -0.718143 -21.7535 4 17 13 0.62 0.00 0.20 0.20 - no geometry warning; 20 clashes; 1 protein clash; moderate strain Δ 26.9 Open pose
T17 — T17 1 poses · report selection_import_t17
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
398 3.9547081171645138 -0.637738 -15.6996 6 16 11 0.92 1.00 1.00 1.00 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 49.8 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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