FAIRMol

OHD_MAC_54

ID 2375

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: OCCCOc1ccc(Nc2ncnc3c(N/N=C/c4ccc(O)cc4)ncnc23)cc1

Formula: C22H21N7O3 | MW: 431.45600000000013

LogP: 3.076200000000001 | TPSA: 137.67000000000002

HBA/HBD: 10/4 | RotB: 9

InChIKey: SZIISJLXFYKRPD-KKMKTNMSSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Alcohol Phenol Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.724954-
DOCK_BASE_INTER_RANK-0.781282-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK6.573522-
DOCK_FINAL_RANK7.507848-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:CYS3281-
DOCK_IFP::A:GLU1351-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::B:ASP101-
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:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDEraw_high-
DOCK_MAX_CLASH_OVERLAP0.677069-
DOCK_MAX_CLASH_OVERLAP0.679590-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.548124-
DOCK_PRE_RANK5.255963-
DOCK_PRIMARY_POSE_ID26654-
DOCK_PRIMARY_POSE_ID51458-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ARG154;A:ARG277;A:ASN327;A:ASP233;A:ASP332;A:CYS328;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY393;A:HIS197;A:LYS69;A:PHE196;A:SER195;A:SER200;A:THR132;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:GLU135;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-16.640800-
DOCK_SCORE-8.729560-
DOCK_SCORE_INTER-23.198500-
DOCK_SCORE_INTER-25.001000-
DOCK_SCORE_INTER_KCAL-5.540869-
DOCK_SCORE_INTER_KCAL-5.971389-
DOCK_SCORE_INTER_NORM-0.724954-
DOCK_SCORE_INTER_NORM-0.781282-
DOCK_SCORE_INTRA6.557700-
DOCK_SCORE_INTRA16.271500-
DOCK_SCORE_INTRA_KCAL1.566280-
DOCK_SCORE_INTRA_KCAL3.886383-
DOCK_SCORE_INTRA_NORM0.204928-
DOCK_SCORE_INTRA_NORM0.508484-
DOCK_SCORE_KCAL-3.974589-
DOCK_SCORE_KCAL-2.085020-
DOCK_SCORE_NORM-0.520026-
DOCK_SCORE_NORM-0.272799-
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_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC22H21N7O3-
DOCK_SOURCE_FORMULAC22H21N7O3-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.076200-
DOCK_SOURCE_LOGP3.076200-
DOCK_SOURCE_MW431.456000-
DOCK_SOURCE_MW431.456000-
DOCK_SOURCE_NAMEOHD_MAC_54-
DOCK_SOURCE_NAMEOHD_MAC_54-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_STRAIN_DELTA45.756636-
DOCK_STRAIN_DELTA49.531415-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT13-
DOCK_TARGETT21-
EXACT_MASS431.17058753200007Da
FORMULAC22H21N7O3-
HBA10-
HBD4-
LOGP3.076200000000001-
MOL_WEIGHT431.45600000000013g/mol
QED_SCORE0.17886947729236108-
ROTATABLE_BONDS9-
TPSA137.67000000000002A^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
T13 T13 dockmulti_91311c650f2e_T13 6
native pose available
 6.573522161322076 -16.6408 11 0.58 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 7.50784821868786 -8.72956 13 0.93 - Best pose
T13 — T13 6 poses · report dockmulti_91311c650f2e_T13
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
1205 6.573522161322076 -0.724954 -16.6408 11 20 11 0.58 0.33 0.43 0.43 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 45.8 Open pose
1204 7.874761906393162 -0.850938 -20.3513 11 22 15 0.79 0.22 0.29 0.29 - no geometry warning; 14 clashes; 14 protein contact clashes; high strain Δ 37.2 Open pose
1201 9.857763884612188 -0.894293 -27.6817 15 24 16 0.84 0.33 0.43 0.43 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.2 Open pose
1202 11.739641317614172 -0.836062 -17.7445 12 23 16 0.84 0.33 0.43 0.43 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 41.9 Open pose
1203 12.268638144740406 -0.700692 -3.65906 12 23 16 0.84 0.56 0.57 0.57 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high raw intra; high strain Δ 39.8 Open pose
1200 12.318992356822505 -0.710369 -8.74402 9 20 13 0.68 0.22 0.29 0.29 - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 36.5 Open pose
T21 — T21 6 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
1602 7.50784821868786 -0.781282 -8.72956 11 15 13 0.93 0.58 0.67 0.75 - no geometry warning; 15 clashes; 9 protein contact clashes; high raw intra; high strain Δ 49.5 Open pose
1605 8.978417792290314 -0.65673 -13.28 11 15 11 0.79 0.50 0.56 0.75 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.5 Open pose
1607 8.983351690507558 -0.711598 -15.0003 11 18 13 0.93 0.33 0.44 0.62 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 43.1 Open pose
1603 9.730650866272002 -0.84014 -20.2082 14 19 14 1.00 0.58 0.56 0.75 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 41.9 Open pose
1606 9.997737427300528 -0.765328 -18.9542 8 18 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 40.2 Open pose
1604 10.735164826292568 -0.716841 -15.654 9 16 13 0.93 0.33 0.44 0.62 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 42.3 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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