FAIRMol

OHD_MAC_40

ID 1803

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

SMILES: NNc1ncnc2c(Nc3cccc(Cl)c3)ncnc12

Formula: C12H10ClN7 | MW: 287.71400000000006

LogP: 2.102399999999999 | TPSA: 101.64

HBA/HBD: 7/3 | RotB: 3

InChIKey: PZSOINUGKPZLHA-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×4 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×3

Functional group

Secondary amine Chlorine Hydrazine

Ring system

Benzene Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.786890-
DOCK_BASE_INTER_RANK-1.146730-
DOCK_BASE_INTER_RANK-1.235630-
DOCK_BASE_INTER_RANK-1.327800-
DOCK_BASE_INTER_RANK-1.688720-
DOCK_BASE_INTER_RANK-1.298350-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK5.076347-
DOCK_FINAL_RANK1.343908-
DOCK_FINAL_RANK2.241481-
DOCK_FINAL_RANK-0.104286-
DOCK_FINAL_RANK1.431244-
DOCK_FINAL_RANK-0.096384-
DOCK_GEOMETRY_ALERTwarning-
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_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.677672-
DOCK_MAX_CLASH_OVERLAP0.677664-
DOCK_MAX_CLASH_OVERLAP0.677597-
DOCK_MAX_CLASH_OVERLAP0.677650-
DOCK_MAX_CLASH_OVERLAP0.677594-
DOCK_MAX_CLASH_OVERLAP0.677632-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.363529-
DOCK_PRE_RANK5.040023-
DOCK_PRE_RANK2.209095-
DOCK_PRE_RANK-0.144141-
DOCK_PRE_RANK-0.124737-
DOCK_PRE_RANK1.311376-
DOCK_PRIMARY_POSE_ID4388-
DOCK_PRIMARY_POSE_ID13921-
DOCK_PRIMARY_POSE_ID11250-
DOCK_PRIMARY_POSE_ID3733-
DOCK_PRIMARY_POSE_ID2395-
DOCK_PRIMARY_POSE_ID5091-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG331;A:ARG361;A:CYS375;A:GLY376;A:HIS359;A:HIS428;A:LEU332;A:LEU334;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:CYS168;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(Nc2ncnc3cncnc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ncnc3cncnc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ncnc3cncnc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ncnc3cncnc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ncnc3cncnc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ncnc3cncnc23)cc1-
DOCK_SCORE-15.436900-
DOCK_SCORE-23.918500-
DOCK_SCORE-21.003000-
DOCK_SCORE-23.444500-
DOCK_SCORE-30.308800-
DOCK_SCORE-28.434300-
DOCK_SCORE_INTER-33.774300-
DOCK_SCORE_INTER-35.737800-
DOCK_SCORE_INTER-22.934500-
DOCK_SCORE_INTER-24.712500-
DOCK_SCORE_INTER-25.967100-
DOCK_SCORE_INTER-26.556100-
DOCK_SCORE_INTER_KCAL-6.202138-
DOCK_SCORE_INTER_KCAL-5.902482-
DOCK_SCORE_INTER_KCAL-6.342818-
DOCK_SCORE_INTER_KCAL-8.066856-
DOCK_SCORE_INTER_KCAL-8.535831-
DOCK_SCORE_INTER_KCAL-5.477814-
DOCK_SCORE_INTER_NORM-1.786890-
DOCK_SCORE_INTER_NORM-1.235630-
DOCK_SCORE_INTER_NORM-1.688720-
DOCK_SCORE_INTER_NORM-1.146730-
DOCK_SCORE_INTER_NORM-1.327800-
DOCK_SCORE_INTER_NORM-1.298350-
DOCK_SCORE_INTRA2.048550-
DOCK_SCORE_INTRA1.268030-
DOCK_SCORE_INTRA5.429020-
DOCK_SCORE_INTRA1.931570-
DOCK_SCORE_INTRA11.119200-
DOCK_SCORE_INTRA5.340050-
DOCK_SCORE_INTRA_KCAL2.655776-
DOCK_SCORE_INTRA_KCAL0.302864-
DOCK_SCORE_INTRA_KCAL1.296700-
DOCK_SCORE_INTRA_KCAL0.489288-
DOCK_SCORE_INTRA_KCAL1.275450-
DOCK_SCORE_INTRA_KCAL0.461348-
DOCK_SCORE_INTRA_NORM0.267003-
DOCK_SCORE_INTRA_NORM0.096578-
DOCK_SCORE_INTRA_NORM0.063402-
DOCK_SCORE_INTRA_NORM0.102428-
DOCK_SCORE_INTRA_NORM0.271451-
DOCK_SCORE_INTRA_NORM0.555959-
DOCK_SCORE_KCAL-5.016483-
DOCK_SCORE_KCAL-5.712838-
DOCK_SCORE_KCAL-3.687042-
DOCK_SCORE_KCAL-7.239136-
DOCK_SCORE_KCAL-6.791419-
DOCK_SCORE_KCAL-5.599625-
DOCK_SCORE_NORM-1.421710-
DOCK_SCORE_NORM-0.771846-
DOCK_SCORE_NORM-1.515440-
DOCK_SCORE_NORM-1.195920-
DOCK_SCORE_NORM-1.172220-
DOCK_SCORE_NORM-1.050150-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H10ClN7-
DOCK_SOURCE_FORMULAC12H10ClN7-
DOCK_SOURCE_FORMULAC12H10ClN7-
DOCK_SOURCE_FORMULAC12H10ClN7-
DOCK_SOURCE_FORMULAC12H10ClN7-
DOCK_SOURCE_FORMULAC12H10ClN7-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP2.102400-
DOCK_SOURCE_LOGP2.102400-
DOCK_SOURCE_LOGP2.102400-
DOCK_SOURCE_LOGP2.102400-
DOCK_SOURCE_LOGP2.102400-
DOCK_SOURCE_LOGP2.102400-
DOCK_SOURCE_MW287.714000-
DOCK_SOURCE_MW287.714000-
DOCK_SOURCE_MW287.714000-
DOCK_SOURCE_MW287.714000-
DOCK_SOURCE_MW287.714000-
DOCK_SOURCE_MW287.714000-
DOCK_SOURCE_NAMEOHD_MAC_40-
DOCK_SOURCE_NAMEOHD_MAC_40-
DOCK_SOURCE_NAMEOHD_MAC_40-
DOCK_SOURCE_NAMEOHD_MAC_40-
DOCK_SOURCE_NAMEOHD_MAC_40-
DOCK_SOURCE_NAMEOHD_MAC_40-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA101.640000-
DOCK_SOURCE_TPSA101.640000-
DOCK_SOURCE_TPSA101.640000-
DOCK_SOURCE_TPSA101.640000-
DOCK_SOURCE_TPSA101.640000-
DOCK_SOURCE_TPSA101.640000-
DOCK_STRAIN_DELTA29.498000-
DOCK_STRAIN_DELTA27.484859-
DOCK_STRAIN_DELTA25.091966-
DOCK_STRAIN_DELTA42.853872-
DOCK_STRAIN_DELTA22.435576-
DOCK_STRAIN_DELTA25.183662-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT07-
DOCK_TARGETT21-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT04-
DOCK_TARGETT17-
EXACT_MASS287.068621Da
FORMULAC12H10ClN7-
HBA7-
HBD3-
LOGP2.102399999999999-
MOL_WEIGHT287.71400000000006g/mol
QED_SCORE0.5006275579719243-
ROTATABLE_BONDS3-
TPSA101.64A^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
 -0.10428595609459916 -28.4343 11 0.58 - Best pose
T08 T08 selection_import_t08 1
native pose available
 -0.0963843955944399 -30.3088 14 0.74 - Best pose
T21 T21 selection_import_t21 1
native pose available
 1.3439081342437835 -23.9185 13 0.93 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.431244116340667 -15.4369 11 0.58 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.241481366072418 -23.4445 17 0.81 - Best pose
T17 T17 selection_import_t17 1
native pose available
 5.0763467381444825 -21.003 5 0.42 - 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
325 -0.10428595609459916 -1.68872 -28.4343 9 12 11 0.58 0.67 0.60 0.60 - no geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 29.5 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
350 -0.0963843955944399 -1.78689 -30.3088 12 14 14 0.74 0.67 0.60 0.80 - no geometry warning; 10 clashes; 3 protein contact clashes; 7 cofactor-context clashes; moderate strain Δ 22.4 Open pose
T21 — T21 1 poses · report selection_import_t21
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
363 1.3439081342437835 -1.29835 -23.9185 11 15 13 0.93 0.42 0.56 0.75 - no geometry warning; 10 clashes; 9 protein contact clashes; moderate strain Δ 25.2 Open pose
T04 — T04 1 poses · report selection_import_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
362 1.431244116340667 -1.3278 -15.4369 4 11 11 0.58 0.50 0.60 0.60 - no geometry warning; 9 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 42.9 Open pose
T06 — T06 1 poses · report selection_import_t06
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
347 2.241481366072418 -1.23563 -23.4445 7 18 17 0.81 0.80 1.00 1.00 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 25.1 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
407 5.0763467381444825 -1.14673 -21.003 13 13 5 0.42 0.00 0.00 0.00 - no geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 27.5 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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