FAIRMol

OHD_MAC_23

ID 413

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Clc1cccc(/C=N/Nc2ncnc3c(Nc4cccc(OCC[NH+]5CCOCC5)c4)ncnc23)c1

Formula: C25H26ClN8O2+ | MW: 505.9900000000004

LogP: 2.5566999999999993 | TPSA: 110.88000000000001

HBA/HBD: 9/3 | RotB: 9

InChIKey: PQJGSTPAFRTDQU-IBBHUPRXSA-O

Recognized patterns

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

NameValueUnit
DOCK_BASE_INTER_RANK-0.683686-
DOCK_BASE_INTER_RANK-0.492226-
DOCK_BASE_INTER_RANK-0.564790-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK7.343918-
DOCK_FINAL_RANK9.708161-
DOCK_FINAL_RANK6.378081-
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:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
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_MAX_CLASH_OVERLAP0.677405-
DOCK_MAX_CLASH_OVERLAP0.677422-
DOCK_MAX_CLASH_OVERLAP0.679870-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.747119-
DOCK_PRE_RANK7.822680-
DOCK_PRE_RANK5.358748-
DOCK_PRIMARY_POSE_ID2305-
DOCK_PRIMARY_POSE_ID5685-
DOCK_PRIMARY_POSE_ID51384-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;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:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:THR54;A:VAL156;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
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-19.321900-
DOCK_SCORE-11.330200-
DOCK_SCORE-13.366400-
DOCK_SCORE_INTER-24.612700-
DOCK_SCORE_INTER-17.720100-
DOCK_SCORE_INTER-20.332400-
DOCK_SCORE_INTER_KCAL-5.878645-
DOCK_SCORE_INTER_KCAL-4.232375-
DOCK_SCORE_INTER_KCAL-4.856312-
DOCK_SCORE_INTER_NORM-0.683686-
DOCK_SCORE_INTER_NORM-0.492226-
DOCK_SCORE_INTER_NORM-0.564790-
DOCK_SCORE_INTRA5.290810-
DOCK_SCORE_INTRA6.389900-
DOCK_SCORE_INTRA6.965990-
DOCK_SCORE_INTRA_KCAL1.263689-
DOCK_SCORE_INTRA_KCAL1.526202-
DOCK_SCORE_INTRA_KCAL1.663799-
DOCK_SCORE_INTRA_NORM0.146967-
DOCK_SCORE_INTRA_NORM0.177497-
DOCK_SCORE_INTRA_NORM0.193500-
DOCK_SCORE_KCAL-4.614959-
DOCK_SCORE_KCAL-2.706173-
DOCK_SCORE_KCAL-3.192511-
DOCK_SCORE_NORM-0.536719-
DOCK_SCORE_NORM-0.314728-
DOCK_SCORE_NORM-0.371290-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC25H26ClN8O2+-
DOCK_SOURCE_FORMULAC25H26ClN8O2+-
DOCK_SOURCE_FORMULAC25H26ClN8O2+-
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_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_MW505.990000-
DOCK_SOURCE_MW505.990000-
DOCK_SOURCE_MW505.990000-
DOCK_SOURCE_NAMEOHD_MAC_23-
DOCK_SOURCE_NAMEOHD_MAC_23-
DOCK_SOURCE_NAMEOHD_MAC_23-
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_STRAIN_DELTA55.279981-
DOCK_STRAIN_DELTA43.424687-
DOCK_STRAIN_DELTA28.988876-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT21-
EXACT_MASS505.18617617209003Da
FORMULAC25H26ClN8O2+-
HBA9-
HBD3-
LOGP2.5566999999999993-
MOL_WEIGHT505.9900000000004g/mol
QED_SCORE0.23500305121513515-
ROTATABLE_BONDS9-
TPSA110.88000000000001A^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
T21 T21 dockmulti_91311c650f2e_T21 2
native pose available
 6.378080916858648 -13.3664 13 0.93 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 7.343917661175478 -19.3219 16 0.76 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 2
native pose available
 9.708161019973174 -11.3302 14 0.70 - Best pose
T21 — T21 2 poses · report dockmulti_91311c650f2e_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
1528 6.378080916858648 -0.56479 -13.3664 9 16 13 0.93 0.25 0.22 0.25 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 29.0 Open pose
1529 8.376889525512386 -0.644003 -18.1525 13 17 13 0.93 0.42 0.33 0.38 - no geometry warning; 16 clashes; 13 protein contact clashes; high strain Δ 41.7 Open pose
T02 — T02 4 poses · report dockmulti_91311c650f2e_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
2305 7.343917661175478 -0.683686 -19.3219 3 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 55.3 Open pose
2304 7.698174361578024 -0.714945 -24.2064 1 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 55.7 Open pose
2302 8.785760800257554 -0.683335 -15.2685 3 19 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 38.5 Open pose
2303 12.730687880831763 -0.685248 -19.4612 4 19 15 0.71 0.00 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 29.1 Open pose
T03 — T03 2 poses · report dockmulti_91311c650f2e_T03
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
2367 9.708161019973174 -0.492226 -11.3302 1 16 14 0.70 0.00 0.00 0.00 - no geometry warning; 17 clashes; 16 protein contact clashes; high strain Δ 43.4 Open pose
2366 13.927079266018765 -0.756766 -14.0764 6 17 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 45.2 Open pose

Heterocycles & Functional Groups

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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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