FAIRMol

OHD_TC1_52

ID 2820

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

SMILES: COc1ccc(C2=CS[C@H](N/N=C(/CN3C(=O)c4ccccc4C3=O)c3ccccc3)N2c2ccccc2)cc1

Formula: C32H26N4O3S | MW: 546.6520000000003

LogP: 5.820700000000005 | TPSA: 74.24

HBA/HBD: 7/1 | RotB: 8

InChIKey: GMGIMBXANABGFQ-SMSKHMBFSA-N

Recognized patterns

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

Bio motif

N-Methyl amide ×4 Aza-Michael acceptor H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic ×4 Ionizable base Metal chelator ×2 P-gp efflux flag ×2

Functional group

Carbonyl ×2 Amide ×2 Tertiary amine ×2 Lactam ×2 Aryl ether Imide Sulfide Imine Ether Alkene

Ring system

Benzene ×4

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.774814-
DOCK_BASE_INTER_RANK-0.849477-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK1.186252-
DOCK_FINAL_RANK2.080243-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2061-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.626458-
DOCK_MAX_CLASH_OVERLAP0.626420-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.107383-
DOCK_PRE_RANK1.982696-
DOCK_PRIMARY_POSE_ID4143-
DOCK_PRIMARY_POSE_ID4834-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)N1CC(=NNC1SC=C(c2ccccc2)N1c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)N1CC(=NNC1SC=C(c2ccccc2)N1c1ccccc1)c1ccccc1-
DOCK_SCORE-31.140000-
DOCK_SCORE-32.007600-
DOCK_SCORE_INTER-30.992600-
DOCK_SCORE_INTER-33.979100-
DOCK_SCORE_INTER_KCAL-7.402459-
DOCK_SCORE_INTER_KCAL-8.115772-
DOCK_SCORE_INTER_NORM-0.774814-
DOCK_SCORE_INTER_NORM-0.849477-
DOCK_SCORE_INTRA-0.147382-
DOCK_SCORE_INTRA1.971500-
DOCK_SCORE_INTRA_KCAL-0.035202-
DOCK_SCORE_INTRA_KCAL0.470885-
DOCK_SCORE_INTRA_NORM-0.003685-
DOCK_SCORE_INTRA_NORM0.049287-
DOCK_SCORE_KCAL-7.437664-
DOCK_SCORE_KCAL-7.644887-
DOCK_SCORE_NORM-0.778499-
DOCK_SCORE_NORM-0.800189-
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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC32H26N4O3S-
DOCK_SOURCE_FORMULAC32H26N4O3S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_LOGP5.820700-
DOCK_SOURCE_LOGP5.820700-
DOCK_SOURCE_MW546.652000-
DOCK_SOURCE_MW546.652000-
DOCK_SOURCE_NAMEOHD_TC1_52-
DOCK_SOURCE_NAMEOHD_TC1_52-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA74.240000-
DOCK_SOURCE_TPSA74.240000-
DOCK_STRAIN_DELTA47.505067-
DOCK_STRAIN_DELTA54.862992-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT08-
EXACT_MASS546.172561692Da
FORMULAC32H26N4O3S-
HBA7-
HBD1-
LOGP5.820700000000005-
MOL_WEIGHT546.6520000000003g/mol
QED_SCORE0.17057483025957382-
ROTATABLE_BONDS8-
TPSA74.24A^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
T07 T07 selection_import_t07 1
native pose available
 1.1862516374146646 -31.14 16 0.84 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.0802429921171286 -32.0076 14 0.74 - Best 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
80 1.1862516374146646 -0.774814 -31.14 1 16 16 0.84 0.17 0.20 0.20 - no geometry warning; 18 clashes; high strain Δ 47.5 Open 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
93 2.0802429921171286 -0.849477 -32.0076 3 18 14 0.74 0.00 0.00 0.40 - no geometry warning; 20 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 54.9 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…