FAIRMol

OHD_TC1_243

ID 2194

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

SMILES: C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[nH+]c2ccc(OC)cc12

Formula: C43H64N2O4+2 | MW: 672.9950000000001

LogP: 5.734500000000005 | TPSA: 88.5

HBA/HBD: 4/4 | RotB: 8

InChIKey: LNKKBXWJACJWBS-RCRVGGGVSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond acceptor O H-bond donor ×5 Gatekeeper aromatic

Functional group

Alcohol ×3 Aryl ether Ether Alkene Vinyl

Ring system

Benzene Pyridine Quinoline Piperidine ×3 Cyclohexane ×3 Cyclopentane Decalin ×2 Pipecolinyl ring ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.591555-
DOCK_BASE_INTER_RANK-0.721723-
DOCK_BASE_INTER_RANK-0.448954-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.696355-
DOCK_FINAL_RANK2.103335-
DOCK_FINAL_RANK4.105553-
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:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU1221-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1891-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1141-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2301-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.638021-
DOCK_MAX_CLASH_OVERLAP0.637979-
DOCK_MAX_CLASH_OVERLAP0.638061-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.617394-
DOCK_PRE_RANK2.051173-
DOCK_PRE_RANK4.054820-
DOCK_PRIMARY_POSE_ID2789-
DOCK_PRIMARY_POSE_ID4845-
DOCK_PRIMARY_POSE_ID12985-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU189;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU122;A:LEU208;A:LEU209;A:LYS114;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:TYR98;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:PRO462;A:SER395;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc2c(CC3CC4CC[NH+]3CC4)cc(CCCC3CCC4C3CCC3C5CCCCC5CCC43)[nH+]c2c1-
DOCK_SCAFFOLDc1ccc2c(CC3CC4CC[NH+]3CC4)cc(CCCC3CCC4C3CCC3C5CCCCC5CCC43)[nH+]c2c1-
DOCK_SCAFFOLDc1ccc2c(CC3CC4CC[NH+]3CC4)cc(CCCC3CCC4C3CCC3C5CCCCC5CCC43)[nH+]c2c1-
DOCK_SCORE-26.247500-
DOCK_SCORE-31.742000-
DOCK_SCORE-17.280300-
DOCK_SCORE_INTER-28.986200-
DOCK_SCORE_INTER-35.364400-
DOCK_SCORE_INTER-21.998700-
DOCK_SCORE_INTER_KCAL-6.923238-
DOCK_SCORE_INTER_KCAL-8.446645-
DOCK_SCORE_INTER_KCAL-5.254302-
DOCK_SCORE_INTER_NORM-0.591555-
DOCK_SCORE_INTER_NORM-0.721723-
DOCK_SCORE_INTER_NORM-0.448954-
DOCK_SCORE_INTRA2.738720-
DOCK_SCORE_INTRA3.622370-
DOCK_SCORE_INTRA4.718380-
DOCK_SCORE_INTRA_KCAL0.654132-
DOCK_SCORE_INTRA_KCAL0.865189-
DOCK_SCORE_INTRA_KCAL1.126966-
DOCK_SCORE_INTRA_NORM0.055892-
DOCK_SCORE_INTRA_NORM0.073926-
DOCK_SCORE_INTRA_NORM0.096294-
DOCK_SCORE_KCAL-6.269110-
DOCK_SCORE_KCAL-7.581450-
DOCK_SCORE_KCAL-4.127331-
DOCK_SCORE_NORM-0.535663-
DOCK_SCORE_NORM-0.647797-
DOCK_SCORE_NORM-0.352660-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC43H64N2O4+2-
DOCK_SOURCE_FORMULAC43H64N2O4+2-
DOCK_SOURCE_FORMULAC43H64N2O4+2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS49.000000-
DOCK_SOURCE_HEAVY_ATOMS49.000000-
DOCK_SOURCE_HEAVY_ATOMS49.000000-
DOCK_SOURCE_LOGP5.734500-
DOCK_SOURCE_LOGP5.734500-
DOCK_SOURCE_LOGP5.734500-
DOCK_SOURCE_MW672.995000-
DOCK_SOURCE_MW672.995000-
DOCK_SOURCE_MW672.995000-
DOCK_SOURCE_NAMEOHD_TC1_243-
DOCK_SOURCE_NAMEOHD_TC1_243-
DOCK_SOURCE_NAMEOHD_TC1_243-
DOCK_SOURCE_RINGS9.000000-
DOCK_SOURCE_RINGS9.000000-
DOCK_SOURCE_RINGS9.000000-
DOCK_SOURCE_TPSA88.500000-
DOCK_SOURCE_TPSA88.500000-
DOCK_SOURCE_TPSA88.500000-
DOCK_STRAIN_DELTA47.542700-
DOCK_STRAIN_DELTA35.823641-
DOCK_STRAIN_DELTA35.132120-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT20-
EXACT_MASS672.4855113681799Da
FORMULAC43H64N2O4+2-
HBA4-
HBD4-
LOGP5.734500000000005-
MOL_WEIGHT672.9950000000001g/mol
QED_SCORE0.26989732244404396-
ROTATABLE_BONDS8-
TPSA88.5A^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
T08 T08 selection_import_t08 1
native pose available
 2.103335460522226 -31.742 14 0.74 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.6963549998192993 -26.2475 11 0.65 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.105552807566697 -17.2803 6 0.75 - Best pose
T08 — T08 1 poses · report selection_import_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
104 2.103335460522226 -0.721723 -31.742 4 17 14 0.74 0.33 0.20 0.40 - no geometry warning; 19 clashes; 5 protein contact clashes; 3 cofactor-context clashes; high strain Δ 35.8 Open pose
T05 — T05 1 poses · report selection_import_t05
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
79 2.6963549998192993 -0.591555 -26.2475 5 14 11 0.65 0.29 0.33 0.40 - no geometry warning; 18 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 47.5 Open pose
T20 — T20 1 poses · report selection_import_t20
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
106 4.105552807566697 -0.448954 -17.2803 7 13 6 0.75 0.00 0.00 0.00 - no geometry warning; 18 clashes; 2 protein clashes; high strain Δ 35.1 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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