FAIRMol

OHD_TB2020_29

ID 1537

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

SMILES: O=C(Nc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12

Formula: C39H40N4O6S2 | MW: 724.9050000000002

LogP: 6.193800000000006 | TPSA: 150.54

HBA/HBD: 6/4 | RotB: 16

InChIKey: LURNFIHQEHGOMB-PAHQXCIESA-N

Recognized patterns

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

Bio motif

Peptide backbone Vinyl sulfone Hinge binder (C=O-NH) ×3 Hinge binder (NH-C=O) ×3 Sulfonamide bioisostere H-bond acceptor O ×6 H-bond donor ×4 Gatekeeper aromatic ×5 Metal chelator ×3 Retro-amide Lipinski HMW fragment ×2

Functional group

Carbonyl ×2 Amide ×3 Secondary amine ×3 Sulfonamide Urea Sulfone Alkene

Ring system

Benzene ×5 Naphthalene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.586056-
DOCK_BASE_INTER_RANK-0.392869-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK8.037744-
DOCK_FINAL_RANK6.552473-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1701-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3481-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1011-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.623128-
DOCK_MAX_CLASH_OVERLAP0.623193-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK6.105446-
DOCK_PRE_RANK4.806248-
DOCK_PRIMARY_POSE_ID10603-
DOCK_PRIMARY_POSE_ID28180-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ALA212;A:ARG14;A:ASP161;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO101;A:PRO210;A:PRO99;A:SER207;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ARG342;A:ASP243;A:ASP385;A:CYS26;A:GLN341;A:GLU343;A:GLU348;A:GLU384;A:LEU339;A:LEU350;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:THR241-
DOCK_SCAFFOLDO=C(Nc1ccccc1)NC(Cc1ccccc1)C(=O)NC(C=CS(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1ccccc1)NC(Cc1ccccc1)C(=O)NC(C=CS(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12-
DOCK_SCORE-28.628400-
DOCK_SCORE-14.454000-
DOCK_SCORE_INTER-29.888900-
DOCK_SCORE_INTER-20.036300-
DOCK_SCORE_INTER_KCAL-7.138844-
DOCK_SCORE_INTER_KCAL-4.785590-
DOCK_SCORE_INTER_NORM-0.586056-
DOCK_SCORE_INTER_NORM-0.392869-
DOCK_SCORE_INTRA1.260510-
DOCK_SCORE_INTRA5.582320-
DOCK_SCORE_INTRA_KCAL0.301068-
DOCK_SCORE_INTRA_KCAL1.333315-
DOCK_SCORE_INTRA_NORM0.024716-
DOCK_SCORE_INTRA_NORM0.109457-
DOCK_SCORE_KCAL-6.837779-
DOCK_SCORE_KCAL-3.452280-
DOCK_SCORE_NORM-0.561340-
DOCK_SCORE_NORM-0.283412-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC39H40N4O6S2-
DOCK_SOURCE_FORMULAC39H40N4O6S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS51.000000-
DOCK_SOURCE_HEAVY_ATOMS51.000000-
DOCK_SOURCE_LOGP6.193800-
DOCK_SOURCE_LOGP6.193800-
DOCK_SOURCE_MW724.905000-
DOCK_SOURCE_MW724.905000-
DOCK_SOURCE_NAMEOHD_TB2020_29-
DOCK_SOURCE_NAMEOHD_TB2020_29-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA150.540000-
DOCK_SOURCE_TPSA150.540000-
DOCK_STRAIN_DELTA44.204958-
DOCK_STRAIN_DELTA41.103743-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT14-
EXACT_MASS724.2389269999999Da
FORMULAC39H40N4O6S2-
HBA6-
HBD4-
LOGP6.193800000000006-
MOL_WEIGHT724.9050000000002g/mol
QED_SCORE0.08916327789884944-
ROTATABLE_BONDS16-
TPSA150.54A^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
T14 T14 dockmulti_91311c650f2e_T14 1
native pose available
 6.552472563356858 -14.454 13 0.87 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 1
native pose available
 8.037743607673159 -28.6284 14 0.74 - Best pose
T14 — T14 1 poses · report dockmulti_91311c650f2e_T14
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
159 6.552472563356858 -0.392869 -14.454 7 18 13 0.87 0.17 0.20 0.20 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 41.1 Open pose
T07 — T07 1 poses · report dockmulti_91311c650f2e_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
165 8.037743607673159 -0.586056 -28.6284 3 20 14 0.74 0.17 0.20 0.40 - no geometry warning; 18 clashes; 10 protein contact clashes; high strain Δ 44.2 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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⚗ AI Structural Analysis

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